en: The thermoresponsiveness of polymer-based soft materials opens perspectives in many applicative fields. This property in hydrated systems has the simple origin of a reversible de-mixing across a lower critical solution temperature, and has been explored for several chemically different amphiphilic polymers, each of them with specific critical conditions and phase behaviours. This work investigates for the first time by extensive atomistic molecular dynamics simulations the temperature dependence of the infinitely diluted aqueous solution of two such thermoresponsive macromolecules, poly(N-isopropyl-methacrylamide), PNIPMAM, and poly(2-isopropyl-2-oxazoline), PIPOX, in comparison to poly(N-isopropylacrylamide), PNIPAM, the much-more studied prototype system for polymers exhibiting a lower consolute boundary in water. The evolution of conformation and hydration water of the macromolecules is detected in a temperature range from well-below to well-above the transition temperature, with a favourable comparison to available experimental data. The resulting molecular description provides an explanation for deviations in solution properties of these macromolecules, including the effect of chaotropic anions and of solvent isotopic composition on the value of the lower critical solution temperature and the transition enthalpy. Overall, simulation findings show how the trade-off between gain in translational entropy of water molecules, associated with the reduction in solvent-excluded volume during the transition, and polymer-specific conformational features, determines the temperature response of these macromolecules in aqueous solution. In light of this molecular characterisation, a correlation between the single chain behaviour across the transition and the type I or type II phase diagram of the polymer aqueous solution can be postulated.

materialscloud

en: Materials Cloud

en: Understanding the lower critical solution temperature of amphiphilic synthetic polymers in water: the role of conformation and hydration

coil-to-globule-transition

display_name: coil-to-globule-transition

hydration-water

display_name: hydration-water

lcst

display_name: lcst

thermoresponsive-polymers

display_name: thermoresponsive-polymers


$oid: OBSOLETE

en: This study discloses the effect of hydrogen impurities on the local chemical bonding states and structure of amorphous alumina films by predicting measured Auger parameter shifts using a combination of atomistic and electrostatic modeling. Different amorphous alumina polymorphs with variable H-content and density, as grown by atomic layer deposition, were successfully modeled using a universal machine learning interatomic potential. The annealing of highly defective crystalline hydroxide structures with experimental H-contents at the corresponding atomic layer deposition temperatures led to excellent agreement between theory and experiment in the density and structure of the resulting amorphous alumina polymorphs. The measured Auger parameter shifts of Al cations in such polymorphs were accurately predicted with respect to the H content by assuming that all H atoms are present in the form of hydroxyl ligands in the randomly interconnected 4-fold, 5-fold, and 6-fold nearest-coordination spheres of Al. As revealed by a combination of atomistic and electrostatic modeling, the measured Auger shifts with an increase in the H content and an accompanying decrease in the oxide density depend on the complex correlations between local coordination, bond lengths, bond angles, and ligand type(s) around the core-ionized atoms. Moreover, cryogenic X-ray photoelectron spectroscopy is suggested to offer new insights into the local chemical and structural building blocks of crystalline and amorphous oxides by reducing thermal noise. These findings and fundamental knowledge contribute to advancing the design of e.g. hydrogen oxide barrier films, oxide membranes for H separation, H storage materials, and fuel cells for a hydrogen-based economy.

materialscloud

approval_status: approved

en:
Materials Cloud is a platform built to enable the seamless sharing and dissemination of resources in computational materials science, offering educational, research, and archiving tools; simulation software and services; and curated and raw data. These underpin published results and empower data-based discovery, compliant with data management plans and the FAIR principles.

In the Materials Cloud you can browse, explore, download, or deposit raw and curated data (in the Discover, Explore, and Archive sections); you can access cloud or redeployable simulation services (from AiiDAlab turnkey simulations to the Quantum Mobile virtual machine, the AiiDA registry of plugins and workflows, and the OSSCAR notebooks, in the Work section), and you can use all our educational material, tutorials and lectures (in the Learn section).

de: Materials Cloud

fr: Materials Cloud

it: Materials Cloud

political_level: other

state: active

type: organization

psi

capacity: public

en: Effect of hydrogen on the local chemical bonding states and structure of amorphous alumina by atomistic and electrostatic modeling and first principles calculations of auger parameter shifts

type: dataset

key: guid

key: uri

value: DCAT Harvester Materials Cloud

envi

de: Umwelt

en: Environment

fr: Environnement

it: Ambiente

amorphous-oxide

display_name: amorphous-oxide

atomic-layer-deposition-ald

display_name: atomic-layer-deposition-ald

auger-parameter

display_name: auger-parameter

density-functional-theory-dft

display_name: density-functional-theory-dft

electrostatic-modeling

display_name: electrostatic-modeling

hydrogen

display_name: hydrogen

molecular-dynamics-md

display_name: molecular-dynamics-md

x-ray-photoelectron-spectroscopy-xps

display_name: x-ray-photoelectron-spectroscopy-xps


en: Skutterudites are promising materials for thermoelectric and spintronics applications. Here we explore spin fluctuations in the FeSb3 skutterudite and their effect on its electronic structure using Hubbard-corrected density-functional theory calculations. We identify multiple magnetic and charge-disproportionated configurations, with an antiferromagnetic metallic ground state. Paramagnetic fluctuations modeled through a special quasirandom spin structure open a 61 meV gap, consistent with experiments. This state features non-degenerate spin channels and band-avoided crossings, hinting at a potential altermagnetic transition with topological features. Mapping the electronic structure to a Heisenberg Hamiltonian fails to explain the low Néel temperature (10 K), highlighting the role of magnetic exchange frustration and the need for more in-depth experimental investigations.This dataset contains first-principles calculations supporting the study “Spin fluctuations steer the electronic behavior in the FeSb₃ skutterudite”. It includes linear-response Hubbard parameters, phonon dispersions, electronic band structures, special quasirandom structures modeling of paramagnetism, and magnetic exchange interactions for FeSb₃. The data document how spin fluctuations stabilize the structure, open a small electronic gap, and strongly affect magnetic energetics.

en: Spin fluctuations steer the electronic behavior in the FeSb3 skutterudite

condensed-matter-physics

display_name: condensed-matter-physics

first-principles-simulations

display_name: first-principles-simulations

heisenberg-model

display_name: heisenberg-model

magnetism

display_name: magnetism

paramagnetism

display_name: paramagnetism

special-quasi-random-structures

display_name: special-quasi-random-structures

spin-fluctuations

display_name: spin-fluctuations


en: Defect engineering in two-dimensional semiconductors has been exploited to tune the optoelectronic properties and introduce new quantum states in the band gap. Chalcogen vacancies in transition metal dichalcogenides in particular have been found to strongly impact charge carrier concentration and mobility in 2D transistors as well as feature subgap emission and single-photon response. In this Letter, we investigate the layer-dependent charge-state lifetime of Se vacancies in WSe2. In one monolayer WSe2,we observe ultrafast charge transfer from the lowest unoccupied orbital of the top Se vacancy to the graphene substrate within 1 ± 0.2 ps measured via the current saturation in scanning tunneling approach curves. For Se vacancies decoupled by transition metal dichalcogenide (TMD) multilayers, we find a subexponential increase of the charge lifetime from 62 ±14 ps in bilayer to a few nanoseconds in four-layer WSe2, alongside a reduction of the defect state binding energy. Additionally, we attribute the continuous suppression and energy shift of the dI=dV in-gap defect state resonances at very close tip-sample distances to a current saturation effect. Our results provide a key measure of the layer-dependent charge transfer rate of chalcogen vacancies in TMDs.

en: Layer-dependent charge-state lifetime of single Se vacancies in WSe2

defect-engineering

display_name: defect-engineering

scanning-tunneling-microscopy-stm

display_name: scanning-tunneling-microscopy-stm

transition-metal-dichalcogenide-tmd

display_name: transition-metal-dichalcogenide-tmd


en:
Phonon interactions from lattice anharmonicity govern thermal properties and heat transport in materials.These interactions are described by n-th order interatomic force constants (n-IFCs), which can be viewed as high-dimensional tensors correlating the motion of n atoms, or equivalently encoding n-phonon scattering processes in momentum space. Here, we introduce a tensor decomposition to efficiently compress n-IFCs for arbitrary order n. Using tensor learning, we find optimal low-rank approximations of n-IFCs by solving the resulting optimization problem. Our approach reveals the inherent low dimensionality of phonon-phonon interactions and allows compression of the 3 and 4-IFC tensors by factors of up to 10^3-10^4 while retaining high accuracy in calculations of phonon scattering rates and thermal conductivity. Calculations of thermal conductivity using the compressed n-IFCs achieve a speed-up by nearly three orders of magnitude with >98% accuracy relative to the reference uncompressed solution. These calculations include both 3- and 4-phonon scattering and are shown for a diverse range of materials (Si, HgTe, MgO, TiNiSn and monoclinic ZrO2).  In addition to accelerating state-of-the-art thermal transport calculations, the method shown here paves the way for modeling strongly anharmonic materials and higher-order phonon interactions.

This data contains the phonon scattering rates data with full and compressed phonon-phonon interactions. The data corresponds to Figure 3 in the paper and includes information on the phonon scattering rates for two materials: silicon and HgTe.

en: Phonon scattering rates data for silicon and HgTe

phonon-phonon-interactions

display_name: phonon-phonon-interactions

phonon-scattering-rate

display_name: phonon-scattering-rate

thermal-transport

display_name: thermal-transport


en:
GapExtractor v2.0© is a free software designed to determine the band gap energy of non-translucent samples by analyzing their diffuse reflectance spectra. The analysis is based on the Tauc-method and the Kubelka and Munk formalism. The algorithm is coded in the Python 3.11.5 programming language. By coping, running or distributing this software, you indicate your acceptance of the license terms.

Steps to reproduce: Unzip GapExtractor v2.0 file; run gapextractor_v2.0.py; check the required phyton libraries; install if necessary.

en: GapExtractor v2.0

band-gap-energy

display_name: band-gap-energy

diffuse-reflectance-spectroscopy

display_name: diffuse-reflectance-spectroscopy

polyphasic-samples

display_name: polyphasic-samples

tauc-method

display_name: tauc-method


en: Gallium nitride (GaN) is a wide-bandgap semiconductor of significant interest for applications in solid-state lighting, power electronics, and radio-frequency amplifiers. An important limitation of this semiconductor is its low intrinsic hole mobility, which hinders the development of p-channel devices and the large-scale integration of GaN CMOS in next-generation electronics. Prior research has explored the use of strain to improve the hole mobility of GaN, but a systematic analysis of all possible strain conditions and their impact on the mobility is lacking. In this study, we introduce a piezomobility tensor notation to characterize the relationship between applied strain and hole mobility in GaN. To map the strain-dependence of the hole mobility, we solve the ab initio Boltzmann transport equation, accounting for electron-phonon scattering and GW quasiparticle energy corrections.

en: Design of high-mobility p-type GaN via the piezomobility tensor

electron-phonon-coupling

display_name: electron-phonon-coupling

hole-mobility

display_name: hole-mobility

nitrides

display_name: nitrides


en: The confining walls made by 2D materials are often considered as solid boundary conditions in studies of fluid transport through nanochannels, while the atomically thin walls inherently exhibit thermal fluctuations at finite temperature. In this work, we investigate the solid-liquid interfacial friction properties of water confined within flexible nanochannels using machine-learning-potential molecular dynamics. Surprisingly, we find that the friction coefficient (λ) increases with lateral size L in the flexible nanochannels, following a linear relationship with 1/L, which is absent in rigid channels. For thicker nanochannel walls with large bending stiffness (D), this size dependence weakens. This 1/L scaling resembles the size-dependent thermal fluctuation amplitude of 2D sheets, suggesting that λ can be well controlled by applying the mechanical strain to the channel walls via controlling the phonon modes associated with surface fluctuations. Further analysis reveals that the λ can be decomposed into the contribution from lattice roughness and the thermal-fluctuation-induced ripple of 2D surface, where the second term scales with D−1/2. These findings offer insights into the manipulation of nanoscale flow through precise control of local curvature and fluid-solid coupling.

en: Machine-learning potential molecular dynamics reveals the critical role of flexibility in solid-liquid nanofluidic friction

flexibility

display_name: flexibility

liquidsolid-friction

display_name: liquidsolid-friction

machine-learning-potential

display_name: machine-learning-potential


en: ZnO nanoparticle powders are an important and common starting material for functional devices that require the highest purity for electronic and optical applications. In this combined ab initio and experimental study, we use electron paramagnetic resonance (EPR) spectroscopy to detect shallow donor states in the ZnO lattice via their characteristic EPR resonance at g = 1.96. Using DFT calculations that account for the chemical environment and the high temperatures during the gas-phase synthesis in conjunction with control experiments with atomic hydrogen, we show that these paramagnetic defects correspond to neutral hydrogenated oxygen sites (OHO0). As a key implication of these findings, ZnO particle powders, although produced under pure gas-phase synthesis conditions and subsequently annealed in vacuum to 873 K, were found to be doped with hydrogen at a base concentration of 10-5 at% and higher. This, in turn, highlights the often-overlooked role of unwanted hydrogen in nanoscale ZnO as components for applications in optics, electronics, and sensing.

materialscloud

en: Materials Cloud

en: Ubiquitous shallow trap states and lattice hydrogenation of ZnO particles

defect

display_name: defect

hydrogen

display_name: hydrogen

zno

display_name: zno


en:
A mathematical parameter is proposed to describe the p-p-s electronic coupling strength in transition metal dichalcogenides (TMDCs). Two key descriptors, Iband(p−s)Iband(p−s) and Cband(p−p′)Cband(p−p′), are defined as follows:

Iband(p−s)=ϵp−ϵsϵp,Cband(p−p′)=ϵp′−ϵpϵp′Iband(p−s)=ϵpϵp−ϵs,Cband(p−p′)=ϵp′ϵp′−ϵp

where ϵϵ represents the p-band or s-band center positions of the atoms. Here, pp, p′p′, and ss refer to the p-band of the doped anion atom, the p-band of the first neighboring six S/Se atoms around the doped anion atom, and the s-band of Li atoms, respectively. Iband(p−s)Iband(p−s) characterizes the energy gap between the doped TMDCs and lithium polysulfides (LiPS), where a smaller value indicates a reduced band center energy gap, leading to enhanced interfacial electron transfer dynamics and a stronger interaction between the doped TMDCs and LiPS. On the other hand, Cband(p−p′)Cband(p−p′) quantifies the coupling strength between the p-band of the doped anion atoms and the neighboring S/Se atoms, where a smaller value indicates stronger coupling.

The relationship between the Gibbs energy barrier (ΔGΔG) and the coupling descriptors Iband(p−s)Iband(p−s) and Cband(p−p′)Cband(p−p′) is established through a machine learning approach, represented as:

ΔGi=f(Iband(i)(p−s),Cband(i)(p−p′))ΔGi=f(Iband(i)(p−s),Cband(i)(p−p′))

The model demonstrates that Iband(p−s)Iband(p−s) and Cband(p−p′)Cband(p−p′) effectively capture the relationship between the p-p-s coupling strength and the Gibbs free energy barrier, with a fitting result achieving an average Root Mean Square Error (RMSE) of approximately 0.07 eV.

materialscloud

en:
Materials Cloud is a platform built to enable the seamless sharing and dissemination of resources in computational materials science, offering educational, research, and archiving tools; simulation software and services; and curated and raw data. These underpin published results and empower data-based discovery, compliant with data management plans and the FAIR principles.

In the Materials Cloud you can browse, explore, download, or deposit raw and curated data (in the Discover, Explore, and Archive sections); you can access cloud or redeployable simulation services (from AiiDAlab turnkey simulations to the Quantum Mobile virtual machine, the AiiDA registry of plugins and workflows, and the OSSCAR notebooks, in the Work section), and you can use all our educational material, tutorials and lectures (in the Learn section).

en: A machine-learning (ML) assisted approach revealing p-p-s electronic coupling descriptor

catalytic-activity

display_name: catalytic-activity

electronic-coupling

display_name: electronic-coupling

li-s-batteries

display_name: li-s-batteries

machine-learning-prediction

display_name: machine-learning-prediction


en:
A molecular level understanding of surface chemistry involved in the focused electron beam induced deposition (FEBID) with metalorganic molecules is crucial for enhancing metal content in the nanostructures. Here we investigate the FEBID process of trimethyl(methylcyclopentadienyl)platinum(IV) [MeCpPtMe₃] using focused electron beam induced mass spectrometry (FEBiMS), a recently developed in situ analytical technique. A comparison with gas-phase electron impact fragmentation, along with density-functional-theoretical calculations and molecular dynamics simulations are presented. The results indicate that charged fragments generated via dissociative ionization exhibit strong adsorption to the substrate and lack sufficient kinetic energy to desorb, suggesting that the most observed charged species during FEBID originate from gasphase fragmentation above the surface. Furthermore, we propose processes like charge neutralization and dissociative recombination, mechanisms not previously considered in FEBID, could be significant contributors for increasing metal content in the resulting nanostructures.

The data is discussed in the study "C. S. Jureddy, J. Jurczyk, K. Mackosz, H. Lyschuk, J. Kocisek, P. Weber, M. Ernst, A. Verkhovtsev, A. V. Solov'yov, J. Fedor and I. Utke, Phys. Chem. Chem. Phys., 2025"

en: Desorption of fragments upon electron impact on adsorbates: implications for electron beam induced deposition

envi

en: Environment

dft

display_name: dft

experimental

display_name: experimental

febid

display_name: febid

molecular-dynamics

display_name: molecular-dynamics

surface-and-gas-phase-processes

display_name: surface-and-gas-phase-processes


en: The inner structure of polymeric microgels critically influences their responsiveness and potential applications, yet remaining challenging to resolve at molecular resolution. In this work, a structural characterization of thermoresponsive copolymer microgels is provided by integrating small-angle neutron scattering (SANS), dynamic light scattering (DLS), and nuclear magnetic resonance (NMR) measurements with multi-scale simulations. Specifically, Poly(N-isopropylacrylamide-co-N-isopropylmethacrylamide), P(NIPAM-co-NIPMAM), copolymer microgels, in which a random monomer distribution is conventionally assumed, are considered. By synthesizing different samples, including isotopically labeled microgels via selective deuteration, the microgels swelling behavior is probed and distinct polymer-specific signatures are revealed. To elucidate their internal distribution, monomer-resolved microgel simulations are performed across different copolymer models. A direct comparison between experimental and numerical form factors provides evidence of preferential organization into block structures, challenging the prevailing view of random distribution. 13C-NMR experiments confirm NIPAM-rich blocks and atomistic simulations link this unexpected block-like architecture to distinct local hydrogen-bonding patterns. This integrated approach provides the first direct evidence of preferential block formation in P(NIPAM-co-NIPMAM) microgels. Beyond this system, these results establish a generalizable strategy for unveiling hidden structural order in copolymer microgels, offering new strategies to tailor their design and to enhance control of material responsivity.

en: Thermoresponsive copolymer microgels synthesized via single-step precipitation polymerization: random or block structure?

copolymerization

display_name: copolymerization

microgels

display_name: microgels

molecular-modeling

display_name: molecular-modeling

nmr-spectroscopy

display_name: nmr-spectroscopy

selective-neutron-scattering

display_name: selective-neutron-scattering


en:
Traditional atomistic machine learning (ML) models serve as surrogates for quantum mechanical (QM) properties, predicting quantities such as dipole moments and polarizabilities, directly from compositions and geometries of atomic configurations. With the emergence of ML approaches to predict the "ingredients" of a QM calculation, such as the ground state charge density or the effective single-particle Hamiltonian, it has become possible to obtain multiple properties through analytical physics-based operations on these intermediate ML predictions. We present a framework to seamlessly integrate the prediction of an effective electronic Hamiltonian, for both molecular and condensed-phase systems, with PySCFAD, a differentiable QM workflow. This integration facilitates training models indirectly against functions of the Hamiltonian such as electronic energy levels, dipole moments, polarizability, etc. We then use this framework to explore various possible choices within the design space of hybrid ML/QM models, examining the influence of incorporating multiple targets on model performance and learning a reduced-basis ML Hamiltonian that can
reproduce targets computed from a much larger basis. Our benchmarks evaluate the accuracy and transferability of these hybrid models, compare them against predictions of atomic properties from their surrogate models, and provide indications to guide the design of the interface between the ML and QM components of the model. For our benchmarks we have used a subset of the QM7 and QM9 datasets as well as two extrapolative datasets for long chain polyalkenes/acenes and polyenoic acid series, along with a small graphene dataset.

en: Exploring the design space of machine-learning models for quantum chemistry with a fully differentiable framework

automatic-differentiation

display_name: automatic-differentiation

hamiltonian

display_name: hamiltonian

machine-learning

display_name: machine-learning


en: Cobalt-based oxides have been investigated as potential alternatives to Ir/Ru-based oxides for catalyzing the oxygen evolution reaction (OER) in acidic media. Past research, however, is mainly focused on the spinel oxide structure so far. Exploring alternative crystal structures is essential for expanding the material library and developing highly efficient OER catalysts for acidic environments. As a proof of concept, we demonstrate that Co-based perovskite oxides can drive acidic OER effectively. Appling hard/soft X-ray absorption spectroscopy (hXAS/sXAS) characterizations, we show that the La and Ce doped SrCoO3 (denoted as LSC and CSC, respectively) have a bulk-average Co oxidation state close to 3+ and surface-dominant low-spin CoIII species. Electrochemical analysis reveals that they only show one Co redox pair, similar to CoOOH in acidic environments. The recorded Tafel slopes are around ~65 mV dec-1, comparable to the benchmarking Ir/Ru-based catalysts. The combination of the spectroscopic and electrochemical findings presented here highlights the important role of low-spin CoIII species in catalyzing OER in acidic environments and contributes to the rational design of non-noble metal OER catalysts.

en: Cobalt-based perovskite oxides as catalysts for acidic oxygen evolution reaction

acidic-oxygen-evolution-reaction

display_name: acidic-oxygen-evolution-reaction

cobalt-based-catalysts

display_name: cobalt-based-catalysts

cobalt-oxidation-state

display_name: cobalt-oxidation-state

perovskite-oxides

display_name: perovskite-oxides

x-ray-adsorption-spectroscopy

display_name: x-ray-adsorption-spectroscopy


en: The intrinsic stress in nanomultilayers (NMLs) is typically dominated by interface stress, which is particularly high in immiscible Cu/W NMLs. Here, atomistic simulations with a chemically-accurate neural network potential reveal the role of interfacial intermixing and metastable phase formation on the interface stress levels.  These results rationalize an experimentally-reported compressive-to-tensile transition as a function of NML deposition conditions and the extremely high interface stresses under some conditions.

en: Uncovering the origin of interface stress enhancement and compressive-to-tensile stress transition in immiscible nanomultilayers

cuw-nanomultilayers

display_name: cuw-nanomultilayers

interface-stress

display_name: interface-stress

intermixing

display_name: intermixing

metastable-phases

display_name: metastable-phases

molecular-statics

display_name: molecular-statics


en: Spin-wave excitations are fundamental to understanding the behavior of magnetic materials and hold promise for future information and communication technologies. Yet, modeling these accurately in transition-metal compounds remains challenging, starting from the self-interaction errors affecting localized and partially filled $d$-orbitals in density-functional theory (DFT) with (semi-)local functionals. In this work, we compare three advanced first-principles approaches for computing magnetic exchange parameters and magnon dispersions in NiO and MnO, all based on a common DFT+$U$ ground state with ab initio Hubbard $U$ values obtained from density-functional perturbation theory. Two methods extract exchange parameters directly: one via total-energy differences using the four-state mapping ($\Delta E$), and the other via the magnetic force theorem (MFT) using infinitesimal spin rotations. Magnon dispersions are then obtained from a Heisenberg Hamiltonian through linear spin-wave theory (LSWT). The third approach, time-dependent density-functional perturbation theory with $U$ (TDDFPT+$U$), yields magnon dispersions directly from the dynamical spin susceptibility, with exchange parameters fitted a posteriori, for comparison, via LSWT. Our results show that TDDFPT+$U$ and the Heisenberg model based on $\Delta E$-derived parameters align well with experimental neutron scattering data, whereas the MFT-based approach shows larger discrepancies, possibly due to some inherent approximations and limitations of the particular implementation used. This study benchmarks the accuracy of state-of-the-art first-principles techniques for spin-wave modeling and contributes to advancing reliable computational tools for the study and design of magnetic materials.

en: Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles

dftu

display_name: dftu

four-state-mapping-analysis

display_name: four-state-mapping-analysis

heisenberg-j

display_name: heisenberg-j

linear-spin-wave-theory

display_name: linear-spin-wave-theory

magnetic-force-theorem

display_name: magnetic-force-theorem

magnon-dispersion

display_name: magnon-dispersion

magnons

display_name: magnons

mno

display_name: mno

nio

display_name: nio

quantum-espresso

display_name: quantum-espresso

spin-waves

display_name: spin-waves


en: This dataset contains the optimized structures of hole polarons in anatase and rutile TiO₂, calculated using the DFT+U and PBE0(α) functionals, with parameters tuned to satisfy the piecewise linearity condition. It also includes hole polaron migration paths in anatase and rutile, optimized using the nudged elastic band method at the DFT+U level. Additionally, pristine TiO₂ structures and an example input file for Quantum ESPRESSO are provided.

materialscloud

en: Materials Cloud

en: Migration of hole polarons in anatase and rutile TiO₂ through piecewise-linear functionals

anatase

display_name: anatase

hopping

display_name: hopping

polaron

display_name: polaron

rutile

display_name: rutile

semiconductor

display_name: semiconductor


en:
Dual function materials (DFMs) enable reactive carbon capture (RCC), an intensified approach to carbon dioxide capture and utilization for cost and energy input reductions. Yet, there is a fundamental lack of understanding of mechanisms around CO2 adsorption and subsequent conversion on these materials, hindering further development. Herein, we investigated several supported alkaline metal oxides for their CO2 adsorption characteristics to find that Na/Al2O3 had the highest CO2 adsorption capacity, accompanied by a variety of CO2 adsorption geometries as identified by in situ DRIFTS and computational modeling. The addition of catalytic metals (Ru, Pd) increased the adsorption capacity of Na/Al2O3 without altering binding modes. In the subsequent reactive desorption step, acetate and formate intermediates were observed. Notably, this mechanistic investigation identified that the formation of acetate species was unique to RCC on a DFM, as these species were not observed in co-fed hydrogenation over the DFM or RCC over a Na-free catalyst.

Herein, we share the structural CONTCARs obtained using periodic PBE calculations in VASP for hydrated (110) and (100) surfaces of gamma-alumina, Na2O-modified surface models for Na/Al2O3, subsequent structures of various surface carbonate (CO3*) and bicarbonate (HCO3*) configurations formed on each of these surfaces upon CO2 adsorption and adsorbed acetate and formate radicals on the surfaces.

materialscloud

en:
Materials Cloud is a platform built to enable the seamless sharing and dissemination of resources in computational materials science, offering educational, research, and archiving tools; simulation software and services; and curated and raw data. These underpin published results and empower data-based discovery, compliant with data management plans and the FAIR principles.

In the Materials Cloud you can browse, explore, download, or deposit raw and curated data (in the Discover, Explore, and Archive sections); you can access cloud or redeployable simulation services (from AiiDAlab turnkey simulations to the Quantum Mobile virtual machine, the AiiDA registry of plugins and workflows, and the OSSCAR notebooks, in the Work section), and you can use all our educational material, tutorials and lectures (in the Learn section).

en: Identifying mechanistic differences between co-fed CO2 hydrogenation and reactive CO2 capture using Ru and Pd dual function materials

alumina

display_name: alumina

density-functional-theory

display_name: density-functional-theory

dfm

display_name: dfm

dft

display_name: dft

dual-function-material

display_name: dual-function-material

rcc

display_name: rcc

reactive-carbon-capture

display_name: reactive-carbon-capture


en: The total energy is a fundamental characteristic of solids, molecules, and nanostructures. In most first-principles calculations of the total energy, the nuclear kinetic operator is decoupled from the many-body electronic Hamiltonian and the dynamics of the nuclei is reintroduced afterwards. This two-step procedure introduced by Born and Oppenheimer (BO) is approximate. Energies beyond the electronic and vibrational (or phononic) main contributions might be relevant when small energy differences are important, such as when predicting stable polymorphs or describing magnetic energy landscape. We clarify the different flavors of BO decoupling and give an exact formulation for the total energy in the basis of BO electronic wavefunctions. Then, we list contributions, beyond the main ones, that appear in a perturbative expansion in powers of M0-1/4, where M0 is a typical nuclear mass, up to sixth order. Some of these might be grouped and denoted the electron-phonon contribution to total energy,  Eelph, that first appears at fourth order. The electronic inertial mass contributes at sixth order. We clarify that the sum of the Allen-Heine-Cardona zero-point renormalization of eigenvalues over occupied states is not the electron-phonon contribution to the total energy but a part of the phononic contribution. The computation of the lowest-order Eelph is implemented and shown to be small but non-negligible (3.8 meV per atom) in the case of diamond and its hexagonal polymorph. We also estimate the electronic inertial mass contribution and confirm the size-consistency of all computed terms.

en: In search of the electron-phonon contribution to total energy

envi

en: Environment

ab-initio

display_name: ab-initio

diamond

display_name: diamond

electron-phonon-coupling

display_name: electron-phonon-coupling

total-energy

display_name: total-energy


en:
This record contains the complete optimization trajectories, potential model, and analysis data for the Nudged Elastic Band (NEB) calculation of the ethylene + N$_2$O cycloaddition, a Grignard rearrangement, and a bicyclobutane  reaction. This dataset supports the accompanying manuscript "Two-dimensional RMSD projections for reaction path visualization and validation" and enables the full reproduction of the reported 2D RMSD landscapes and 1D energy profiles.

Transition state or minimum energy path finding methods constitute a routine component of the computational chemistry toolkit. Standard analysis involvestrajectories conventionally plotted in terms of the relative energy to the initial state against a cumulative displacement variable, or the image number.These dimensional reductions obscure structural rearrangements in high dimensions and are often history dependent. This precludes the ability tocompare optimization histories of different methods beyond the number of calculations, time taken, and final saddle geometry. We present a method mappingtrajectories onto a two-dimensional projection defined by a permutation corrected root mean square deviation from the reactant and product configurations. Energyis represented as an interpolated color-mapped surface constructed from all optimization steps using a gradient-enhanced Gaussian Process with the inversemultiquadric kernel, whose posterior variance contours delineate data-supported regions from extrapolated ones. A rotated coordinate frame decomposes the RMSDplane into reaction progress and orthogonal distance. We show the utility of the framework on a cycloaddition reaction, where a machine-learned potentialsaddle and density functional theory reference lie on comparable energy contours despite geometric displacements, along with the ratification of thevisualization for more complex reactions, a Grignard rearrangement, and a conrotatory bicyclobutane ring opening.

The provided data encompasses the entire computational workflow: from the pre-trained PET-OMAT machine-learned potential and initial endpoint geometries to the intermediate NEB optimization steps and the final converged reaction path.

nudged-elastic-band

display_name: nudged-elastic-band

saddle-search-methods

display_name: saddle-search-methods

transition-states

display_name: transition-states

visualization

display_name: visualization


en: This study employed density functional theory in combination with the Materials Project database to systematically screen the unexplored phase space of Ag–In–I double salts. High-throughput screening of the Ag–In–I ternary phase space reveals several stable and metastable compounds belonging to two distinct structural families: tetrahedrally and octahedrally coordinated phases, with characteristic band gaps of approximately 3.0 eV and 2.0 eV, respectively. Although these materials are unlikely to function as efficient photovoltaic absorbers, their tunable band gaps and favorable stability make them promising candidates for charge transport and other optoelectronic applications. This dataset contains the input and output files for all DFT and hybrid functional calculations, the theoretically predicted potential of each material as absorber layer under different lighting conditions, as computed by spectroscopic limited maximum efficiency metric, as well as the structures of the uniquely identified polymorphs. All data are organized such that files are grouped according to the figures in the main text, along with selected files from the supplementary material.

en: Computational screening and discovery of Silver–Indium Halide double salts.

computational-materials-desing

display_name: computational-materials-desing

high-throughput

display_name: high-throughput

indoor-photovoltaics

display_name: indoor-photovoltaics

perovskite-inspired-materials

display_name: perovskite-inspired-materials

solar-cells

display_name: solar-cells


en: The 𝛽-pyrochlore is a charge ice – each tetrahedron of the pyrochlore lattice is occupied by two Ni2+ and two Cr3+ according to an ice rule, resulting in fully packed same-species loops with power-law length distribution. Using inelastic neutron scattering and numerical simulations, we show that the spin dynamics can be well described by a model with three antiferromagnetic interaction strengths, one for Ni-Ni, Cr-Ni, and Cr-Cr interactions. Because the strengths of the two intra-loop interactions are quite different, the fluctuations of each type of loop can be identified in the spectrum. therefore forms an algebraic loop liquid in which power-law cation correlations control the spin dynamics. Our parameters predict a transition to spin nematic order with associated arrest of dynamics at 𝑇𝑛≈0.55 K, while we observe a freezing transition at 𝑇𝑓=2.3K. Measurements of magnetisation, ac and non-linear susceptibility show that this is not a canonical spin glass transition so we associate it with the development of slow dynamics due to inter-loop nematic correlations.

en: Supporting data for the paper "Algebraic loop liquid in the pyrochlore CsNiCrF6"

correlated-disorder

display_name: correlated-disorder

frustrated-magnetism

display_name: frustrated-magnetism

inelastic-neutron-scattering

display_name: inelastic-neutron-scattering


en: Photocatalytic water splitting has attracted considerable attention for renewable energy production. Since the first reported photocatalytic water splitting by titanium dioxide, this material remains one of the most promising photocatalysts, due to its suitable band gap and band-edge positions. However, predicting both of these properties is a challenging task for existing computational methods. Here we show how Koopmans spectral functionals can accurately predict the band structure and level alignment of rutile, anatase, and brookite TiO₂ using a computationally efficient workflow that only requires (a) a DFT calculation of the photocatalyst/vacuum interface and (b) a Koopmans spectral functional calculation of the bulk photocatalyst. The success of this approach for TiO₂ suggests that this strategy could be deployed for assessing the suitability of novel photocatalyst candidates. This record contains for each polymorph: (a) a calculation of a slab; (b) KI and pKIPZ band structure calculation of the bulk system.

en: Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: the case of TiO₂ polymorphs

electronic-structure

display_name: electronic-structure

koopmans-spectral--functionals

display_name: koopmans-spectral--functionals

orbital-density-dependent-functionals

display_name: orbital-density-dependent-functionals

photocatalysis

display_name: photocatalysis

water-splitting

display_name: water-splitting


en: We study the electronic structure and dynamical correlations in antiferromagnetic BiFeO3, a prototypical room-temperature multiferroic, using a variety of static and dynamical first-principles methods. Conventional static Hubbard corrections (DFT+U, DFT+U+V) incorrectly predict a deep-valence Fe 3d peak (around -7 eV) in antiferromagnetic BiFeO3, in contradiction with hard-X-ray photoemission. We resolve this failure by using a recent generalization of DFT+U to include a frequency-dependent screening – DFT+U(ω) – or using a dynamical Hubbard functional (dynH). The screened Coulomb interaction U(ω), computed with spin-polarized RPA and projected onto maximally localized Fe 3d Wannier orbitals, is expressed as a sum-over-poles, yielding a self-energy that augments the Kohn–Sham Hamiltonian. This DFT+U(ω) approach predicts a fundamental band gap of 1.53 eV, consistent with experiments, and completely eliminates the unphysical deep-valence peak. The resulting simulated HAXPES spectrum reproduces the experimental lineshape with an accuracy comparable to state-of-the-art approaches. Our work highlights the critical nature of dynamical screening in complex oxides and of DFT+U(ω) as a predictive and computationally efficient approach to address the electronic structure of correlated materials.

en: Electronic structure and dynamical correlations in antiferromagnetic BiFeO3

density-functional-theory

display_name: density-functional-theory

dynamical-correlations

display_name: dynamical-correlations


en:
This archive provides the AiiDA workflows, metadata, and computational datasets associated with the study of vibrational frequencies and Stark tuning rates at electrochemical interfaces within the framework of grand-canonical density functional theory (GC-DFT) combined with continuum electrochemical models.

In this work, the electrochemical potential is treated as a degree of freedom by adjusting the number of electrons in the Kohn-Sham equations, enabling simulations at fixed potential. Based on the relationship between free energy and grand potential, physical properties such as atomic forces, vibrational frequencies, and Stark tuning rates are consistently evaluated. While atomic forces are found to be equivalent to Hellmann-Feynman forces in the canonical ensemble, vibrational frequencies and Stark tuning rates exhibit distinct behavior under grand-canonical conditions.

The archive contains input parameters, workflows, and computed results obtained using finite-displacement methods for the evaluation of vibrational properties and Stark tuning rates. These data enable the reproduction of the results reported in the associated publication and provide a reference for future studies of electrochemical interfaces under constant potential conditions.

materialscloud

en: Materials Cloud

en: Vibrational frequencies and stark tuning rate with continuum electro-chemical models and grand canonical density functional theory

grand-canonical-dft

display_name: grand-canonical-dft

stark-tuning-rate

display_name: stark-tuning-rate

vibrational-frequencies

display_name: vibrational-frequencies


en: Niobium diselenide (NbSe2) has garnered significant attention due to the coexistence of superconductivity and charge density waves (CDWs) down to the monolayer limit. However, realistic modeling of CDWs—capturing effects such as layer number, twist angle, and strain—remains challenging due to the high computational cost of first-principles methods. Here, we develop a physically informed workflow for training machine-learning interatomic potentials (MLIPs) based on the E(3)-equivariant Allegro architecture, tailored to capture the subtle structural and dynamical signatures of CDWs in mono- and bilayer NbSe2. We find that while CDW lattice distortions are relatively easy to learn, modeling vibrational properties remains more challenging. It requires targeted dataset design and careful hyperparameter tuning, pushing the boundaries and testing the extensibility of current MLIP frameworks. Our MLIPs enable reliable simulations of commensurate and incommensurate CDW phases, including their sensitivity to dimensionality and stacking, as well as CDW dynamics, phonons, and transition temperatures estimated via the stochastic self-consistent harmonic approximation. This work opens new possibilities for studying and tuning CDWs in NbSe2 and other two-dimensional systems, with implications for electron-phonon coupling, superconductivity, and advanced materials design.

materialscloud

en:
Materials Cloud is a platform built to enable the seamless sharing and dissemination of resources in computational materials science, offering educational, research, and archiving tools; simulation software and services; and curated and raw data. These underpin published results and empower data-based discovery, compliant with data management plans and the FAIR principles.

In the Materials Cloud you can browse, explore, download, or deposit raw and curated data (in the Discover, Explore, and Archive sections); you can access cloud or redeployable simulation services (from AiiDAlab turnkey simulations to the Quantum Mobile virtual machine, the AiiDA registry of plugins and workflows, and the OSSCAR notebooks, in the Work section), and you can use all our educational material, tutorials and lectures (in the Learn section).

en: Exploring charge density waves in two-dimensional NbSe2 with machine learning

charge-density-waves

display_name: charge-density-waves

machine-learned-interatomic-potentials

display_name: machine-learned-interatomic-potentials


en:
The nudged elastic band (NEB) method is the standard approach for finding minimum energy paths and transition states on potential energy surfaces. Practical NEB calculations require several pre-processing steps: endpoint minimization, structural alignment, and initial path generation. These steps are typically handled by ad-hoc scripts or manual intervention, introducing errors and hindering reproducibility. We present a fully automated, open-source Snakemake workflow for small gas phase molecules that couples modern machine learning potentials (PET-MAD) to the eOn saddle point search software. Each step of the calculation lifecycle is encoded as an explicit dependency graph, from model retrieval and endpoint preparation through path initialization and band optimization. The workflow resolves all software dependencies from conda-forge, ensuring identical execution across platforms. Validation on the HCN to HNC isomerization demonstrates that the automated pipeline recovers the known single-barrier energy profile and product energy without manual intervention.

This record contains the data needed to "rehydrate" the Github repository to the point of submission including the models and results.

en: Reproducible orchestration of best practices for reaction path optimization with the nudged elastic band

computational-chemistry

display_name: computational-chemistry

nudged-elastic-band

display_name: nudged-elastic-band

transition-state

display_name: transition-state


en:
This dataset contains the minimal set of AiiDA calculations supporting the results presented in the paper "Multiband Anisotropic Superconductivity in 2H-NbSe₂ Revealed by Ab-Initio Kohn--Sham Bogoliubov--de Gennes Calculations".

It includes the fully relativistic Kohn--Sham Bogoliubov--de Gennes (KS-BdG) calculations for pristine bulk 2H-NbSe₂ performed with the JuKKR code and the AiiDA-KKR plugin. The calculations use a single, physically transparent pairing strength λ_Nb applied only to the Nb sites and quantitatively reproduce the experimentally observed multigap density of states with coherence peaks at 1.85, 1.55, and 1.4 meV together with the ~30% momentum-dependent superconducting gap anisotropy. The archive provides the normal-state electronic structure and the self-consistent superconducting state, including all input parameters required for full reproducibility.

en: Multiband anisotropic superconductivity in 2H-NbSe2 revealed by ab-initio Kohn--Sham Bogoliubov--de Gennes calculations

envi

en: Environment

aiida

display_name: aiida

aiida-kkr-ksbdg

display_name: aiida-kkr-ksbdg

bogoliubov-de-gennes

display_name: bogoliubov-de-gennes

superconductivity

display_name: superconductivity


en: Cs2KInI6 is a promising lead-free halide double perovskite with a calculated direct band gap of 1.94 eV, ideal for solar cell applications. Our first-principles calculations reveal that its cubic phase (Fm3̅m) is dynamically unstable. Using an accelerated machine learning approach, we identify 42 dynamically stable structures and further validate these findings using first-principles calculations on 11 of these. The most stable phase has Cmc21 symmetry with 20 atoms/unit cell. It lies 13 meV/atom above the convex hull but lacks octahedral cation coordination. The most stable perovskite-like structure has P3̅ symmetry with 10 atoms/unit cell and low octahedral connectivity. Structure-property trade-offs are highlighted, with calculated distortions generally widening the band gap, shifting it from direct to indirect, and flattening the band edges. This work showcases the synergy of genetic algorithms, machine-learned potentials, and first principles validation for discovering stable, complex materials. This archive contains all our input, output files, the data and scripts.

en: From symmetry to stability: structural and electronic transformation in Cs₂KInI₆

first-principles

display_name: first-principles

halide-double-perovskite

display_name: halide-double-perovskite

phonons

display_name: phonons

polymorphs

display_name: polymorphs


en: The localized states in the band gap of amorphous phase change alloys like Ge2Sb2Te5 control the electrical conduction via the Poole-Frenkel mechanism. Understanding the origin of in-gap states and their evolution in time during aging of the glass is therefore important for the control of the resistance drift in phase change memory devices. Here, we use a machine learning interatomic potential to generate several models of Ge2Sb2Te5 whose electronic structure is then analyzed within density functional theory with a hybrid functional. A detailed statistical analysis of the structural motifs on which the in-gap states are localized, reveals that the vast majority of in-gap states involve wrong bonds (homopolar or Ge-Sb bonds) often accompanied by Ge in tetrahedral configurations or overcoordinated Ge and Sb atoms. Metadynamics simulations mimicking glass aging support the picture that structural relaxations lead to the depletion of in-gap states and then to an increase of resistance. The simulations thus provide important insights for the mitigation of the resistance drift in phase change memory devices.

en: On the origin of in-gap states in amorphous Ge2Sb2Te5

electronic-memories

display_name: electronic-memories

electronic-structure

display_name: electronic-structure

machine-learning

display_name: machine-learning

molecular-dynamics

display_name: molecular-dynamics

phase-change-materials

display_name: phase-change-materials


en: The precise atomic-scale structure around Eu2+ activators in the β-Si6-zAlzOzN8-z:Eu2+ commercial green phosphor remains elusive. We use the first-principles ΔSCF excited-state method, embedding of the interatomic force constants for supercells up to 3501 atoms, and Huang-Rhys theory to clarify this issue. Monte Carlo exploration is used to identify representative low-energy structural models spanning different levels of Al/O concentration z.  For the lowest-energy structure at low z, our computed photoluminescence spectrum reproduces the experimental vibronic peaks at 6K with excellent agreement in peak positions and intensities, validating the Eu-N9 coordination model with Al, O, and Eu confined to the same crystallographic plane. Analysis of the low-energy structures reveals that the electron-phonon coupling is weak (S ≈ 2.15) with a robust characteristic phonon signature across different Al/O arrangements, explaining the surprising persistence of resolved phonon replicas with increasing z. We explain the experimentally observed red-shift of emission with increasing z through systematic trends in zero-phonon line energies, modest increases in Huang-Rhys factors, and larger configurational diversity at higher compositions.

en: Micro-environment of the Eu interstitial in the β-Si6-zAlzOzN8-z:Eu2+ green phosphor

dft

display_name: dft

electron-phonon

display_name: electron-phonon

phosphors

display_name: phosphors

vibronic

display_name: vibronic


en: These data characterize the activation processes of CoSn(OH)6-based electrocatalysts for the oxygen evolution reaction in alkaline conditions. Crystalline (CoSn25), crystalline defective (CoSn150) and amorphous (CoSn300) catalysts with identical metal compositions from the same precursor batch were considered. The operando X-ray diffraciton and X-ray abosorption spectroscopy indicate that crystalline and amorphous catalysts take different reconstruction pathways under the reaction conditions. Co L-edge total electron yield data indicate that a metal-ligand charge transfer surface state is formed during electrochemical activation that correlates well with the observed electrochemical activity.

en: Characteristic data of the CoSn(OH)6 alkaline electrochemical activation processes.

electrocatalysis

display_name: electrocatalysis

oer

display_name: oer

operando

display_name: operando

oxygen-evolution-reaction

display_name: oxygen-evolution-reaction

synchrotron

display_name: synchrotron

x-ray-absorption-spectroscopy

display_name: x-ray-absorption-spectroscopy

x-ray-diffraction

display_name: x-ray-diffraction


en: This dataset contains structural minima, saddle-point structures, and transformation pathways of magic-size gold nanoclusters. Gold nanoclusters exhibit a complex energy landscape characterized by competing structural motifs and narrow energy gaps, which facilitate structural coexistence and rapid interconversion. In this study, we employ a high-accuracy machine-learned potential, trained on 20,000 density functional theory reference points, to investigate the structural transformation pathways of Au55, Au147, Au309, and Au561 nanoclusters. Our analysis encompasses transitions between cuboctahedral, Ino's decahedral, and icosahedral geometries. Saddle point searches reveal that high-symmetry transformations are governed by "jitterbug"-type and slip-dislocation motions. Furthermore, we identify lower-barrier, asymmetric pathways that facilitate the transition into disordered, Jahn–Teller-stabilized distorted icosahedra. Using Minima Hopping sampling, we uncover a variety of low-symmetry minima, including new global minima for Au309 and Au561 that are up to 2.8 eV lower in energy than previously reported structures. In contrast to prior computational results, our predicted transformation pathways are in qualitative agreement with experimental observations, suggesting that these newly identified disordered motifs are central to the structural evolution of gold nanoclusters.

materialscloud

en: Materials Cloud

en: The transformation mechanisms among cuboctahedra, Ino's decahedra and icosahedra structures of magic-size gold nanoclusters

nanoclusters

display_name: nanoclusters


en: Abstract [Accepted in Phys. Rev. Lett.]: Accurate prediction of carrier mobility is critical for the discovery and design of next-generation electronic materials. Despite sustained progress, state-of-the-art ab initio methods remain limited by the approximate treatment of electron-phonon interactions at the density functional theory level. Here, we demonstrate that incorporating many-body GW corrections to both the electronic band structure and electron-phonon couplings when solving the ab initio Boltzmann transport equation yields a mean absolute relative error of just 11% for electron mobilities across benchmark semiconductors, including Si, GaAs, GaP, diamond, and SiC. The common practice of neglecting GW corrections to the electron–phonon interaction can lead to mobility errors exceeding 50%. The present findings highlight the importance of many-body self-energy effects in carrier transport simulations, and provides fundamental insights into how many-body electron--phonon interactions govern charge transport in crystalline solids.

materialscloud

en:
Materials Cloud is a platform built to enable the seamless sharing and dissemination of resources in computational materials science, offering educational, research, and archiving tools; simulation software and services; and curated and raw data. These underpin published results and empower data-based discovery, compliant with data management plans and the FAIR principles.

In the Materials Cloud you can browse, explore, download, or deposit raw and curated data (in the Discover, Explore, and Archive sections); you can access cloud or redeployable simulation services (from AiiDAlab turnkey simulations to the Quantum Mobile virtual machine, the AiiDA registry of plugins and workflows, and the OSSCAR notebooks, in the Work section), and you can use all our educational material, tutorials and lectures (in the Learn section).

en: Supporting data for "Many-body first principles calculations of carrier mobility with record accuracy using GW perturbation theory"

aibte

display_name: aibte

carrier-transport

display_name: carrier-transport

gw

display_name: gw

gwpt

display_name: gwpt

mobility

display_name: mobility

quantum-many-body

display_name: quantum-many-body

semiconductors

display_name: semiconductors


en: This dataset contains experimental and theoretical results from the study of heat transport in suspended single-crystal diamond cantilevers with sub-micrometer widths. "Imaging heat transport in suspended diamond nanostructures with integrated spindefect thermometers", Physical Review Letters, 2026Temperature profiles are measured using embedded nitrogen-vacancy (NV) spin defects acting as in-situ thermometers, enabling spatially resolved thermal mapping under laser heating. The data include measured temperature gradients, extracted effective thermal conductivities as a function of cantilever width, and first-principles simulations based on the linearized phonon Boltzmann transport equation and viscous heat equations. The combined experimental and computational results demonstrate non-diffusive, sub-ballistic heat transport arising from the interplay of intrinsic phonon scattering and boundary effects.

en: Imaging heat transport in suspended diamond nanostructures with integrated spin defect thermometers

diamond-nanostructures

display_name: diamond-nanostructures

heat-transport

display_name: heat-transport

nanoscale-thermometry

display_name: nanoscale-thermometry

nitrogen-vacancy-centers

display_name: nitrogen-vacancy-centers

non-diffusive-thermal-conduction

display_name: non-diffusive-thermal-conduction

phonon-boltzmann-transport-equation

display_name: phonon-boltzmann-transport-equation

viscous-heat-equations

display_name: viscous-heat-equations


de: Antworten der kantonalen Bevölkerungsbefragung zu Lebenslage und Zufriedenheit im Kanton Basel-Stadt, wird alle vier Jahre durchgeführt. Dieser Datensatz enthält pro Zeile eine Antwort einer Person zu einer Frage der Befragung. Die Befragung umfasst Themen wie Wohnsituation, Sicherheit, Mobilität, Erwerbs- und finanzielle Lage, Bildung, Zusammenleben, Politik, Digitalisierung, Gesundheit sowie Klima und Umwelt.  Die Daten können in anderen Formaten als ZIP-Datei hier heruntergeladen werden: [https://data-bs.ch/stata/befragungen/bevoelkerung/2023.zip](https://data-bs.ch/stata/befragungen/bevoelkerung/2023.zip)  Eine Vorschau der Daten, die pro Zeile alle Antworten einer Person enthält, sind hier zu finden: [https://datatools.bs.ch/Bevoelkerungsbefragung_2023](https://datatools.bs.ch/Bevoelkerungsbefragung_2023)  Weitere Informationen zur Befragung sind im Statistikportal abgebildet: [https://statistik.bs.ch/suche?search={"query":"2023","filterTheme":"successor-50.1","filterType":[],"filterDateFrom":null,"filterDateTo":null,"sort":"Relevanz","selectedResult":null}](https://statistik.bs.ch/suche?search={"query":"2023","filterTheme":"successor-50.1","filterType":[],"filterDateFrom":null,"filterDateTo":null,"sort":"Relevanz","selectedResult":null})

de: alter gemeinden wohnen demographie geschlecht lebensqualitat einkommen

kanton-basel-stadt

fr: Le canton de Bâle-Ville publie des ensembles de données ouvertes (Open Government Data) provenant des offices et services cantonaux. **Open Data Basel-Stadt** est responsable du soutien aux services administratifs qui publient des données.

en: The Canton of Basel-Stadt publishes open government datasets from cantonal offices and departments. **Open Data Basel-Stadt** is responsible for supporting the administrative units that publish data.

de: Der Kanton Basel-Stadt veröffentlicht Open Government-Datensätze von kantonalen Ämtern und Dienststellen. **Open Data Basel-Stadt** ist zuständig für die Unterstützung der datenpublizierenden Verwaltungsstellen.

it: Il Cantone di Basilea-Città pubblica set di dati aperti (Open Government Data) provenienti dagli uffici e dai servizi cantonali. **Open Data Basel-Stadt** è responsabile del supporto agli uffici amministrativi che pubblicano i dati.

de: Kanton Basel-Stadt

en: Canton of Basel-City

fr: Canton de Bâle-Ville

it: Cantone di Basilea-Città

political_level: canton

de: Statistisches Amt

value: BS Kanton Stadt - DCAT Harvester

soci

de: Bevölkerung und Gesellschaft

en: Population and society

fr: Population et société

it: Popolazione e società

de: Bevölkerungsbefragung (2023): Befragung zu Lebenslage und Zufriedenheit (csv)

de: csv

format: CSV

media_type: text/csv

de: Bevölkerungsbefragung (2023): Befragung zu Lebenslage und Zufriedenheit (json)

de: json

format: JSON

media_type: application/json

de: Bevölkerungsbefragung (2023): Befragung zu Lebenslage und Zufriedenheit (jsonl)

de: jsonl

de: Bevölkerungsbefragung (2023): Befragung zu Lebenslage und Zufriedenheit (parquet)

de: parquet

format: PARQUET

de: Bevölkerungsbefragung (2023): Befragung zu Lebenslage und Zufriedenheit (rdfxml)

de: rdfxml

format: RDF XML

media_type: application/rdf+xml

de: Bevölkerungsbefragung (2023): Befragung zu Lebenslage und Zufriedenheit (jsonld)

de: jsonld

format: JSON-LD

de: Bevölkerungsbefragung (2023): Befragung zu Lebenslage und Zufriedenheit (turtle)

de: turtle

format: RDF Turtle

media_type: text/turtle

de: Bevölkerungsbefragung (2023): Befragung zu Lebenslage und Zufriedenheit (n3)

de: Bevölkerungsbefragung (2023): Befragung zu Lebenslage und Zufriedenheit (xls)

de: xls

format: XLS

alter

display_name: alter

demographie

display_name: demographie

einkommen

display_name: einkommen

gemeinden

display_name: gemeinden

geschlecht

display_name: geschlecht

lebensqualitat

display_name: lebensqualitat

wohnen

display_name: wohnen


de: Antworten der kantonalen Bevölkerungsbefragung zu Lebenslage und Zufriedenheit im Kanton Basel-Stadt, wird alle vier Jahre durchgeführt. Dieser Datensatz enthält pro Zeile eine Antwort einer Person zu einer Frage der Befragung. Die Befragung umfasst Themen wie Wohnsituation, Sicherheit, Mobilität, Erwerbs- und finanzielle Lage, Bildung, Zusammenleben, Politik, Digitalisierung sowie Gesundheit.  Die Daten können in anderen Formaten als ZIP-Datei hier heruntergeladen werden: [https://data-bs.ch/stata/befragungen/bevoelkerung/2015.zip](https://data-bs.ch/stata/befragungen/bevoelkerung/2015.zip)  Eine Vorschau der Daten, die pro Zeile alle Antworten einer Person enthält, sind hier zu finden: [https://datatools.bs.ch/Bevoelkerungsbefragung_2015](https://datatools.bs.ch/Bevoelkerungsbefragung_2015)  Weitere Informationen zur Befragung sind im Statistikportal abgebildet: [https://statistik.bs.ch/suche?search={"query":"2015","filterTheme":"successor-50.1","filterType":[],"filterDateFrom":null,"filterDateTo":null,"sort":"Relevanz","selectedResult":null}](https://statistik.bs.ch/suche?search={"query":"2015","filterTheme":"successor-50.1","filterType":[],"filterDateFrom":null,"filterDateTo":null,"sort":"Relevanz","selectedResult":null})

de: alter gemeinden wohnen demographie geschlecht lebensqualitat einkommen

kanton-basel-stadt

de: Der Kanton Basel-Stadt veröffentlicht Open Government-Datensätze von kantonalen Ämtern und Dienststellen. **Open Data Basel-Stadt** ist zuständig für die Unterstützung der datenpublizierenden Verwaltungsstellen.

de: Kanton Basel-Stadt

de: Statistisches Amt

soci

de: Bevölkerung und Gesellschaft

de: Bevölkerungsbefragung (2015): Befragung zu Lebenslage und Zufriedenheit (csv)

de: Bevölkerungsbefragung (2015): Befragung zu Lebenslage und Zufriedenheit (json)

de: Bevölkerungsbefragung (2015): Befragung zu Lebenslage und Zufriedenheit (jsonl)

de: Bevölkerungsbefragung (2015): Befragung zu Lebenslage und Zufriedenheit (parquet)

de: Bevölkerungsbefragung (2015): Befragung zu Lebenslage und Zufriedenheit (rdfxml)

de: Bevölkerungsbefragung (2015): Befragung zu Lebenslage und Zufriedenheit (jsonld)

de: Bevölkerungsbefragung (2015): Befragung zu Lebenslage und Zufriedenheit (turtle)

de: Bevölkerungsbefragung (2015): Befragung zu Lebenslage und Zufriedenheit (n3)

de: Bevölkerungsbefragung (2015): Befragung zu Lebenslage und Zufriedenheit (xls)


de: Antworten der kantonalen Bevölkerungsbefragung zu Lebenslage und Zufriedenheit im Kanton Basel-Stadt, wird alle vier Jahre durchgeführt. Dieser Datensatz enthält pro Zeile eine Antwort einer Person zu einer Frage der Befragung. Die Befragung umfasst Themen wie Wohnsituation, Sicherheit, Mobilität, Erwerbs- und finanzielle Lage, Bildung, Zusammenleben, Politik, Digitalisierung sowie Gesundheit.  Die Daten können in anderen Formaten als ZIP-Datei hier heruntergeladen werden: [https://data-bs.ch/stata/befragungen/bevoelkerung/2019.zip](https://data-bs.ch/stata/befragungen/bevoelkerung/2019.zip)  Eine Vorschau der Daten, die pro Zeile alle Antworten einer Person enthält, sind hier zu finden: [https://datatools.bs.ch/Bevoelkerungsbefragung_2019](https://datatools.bs.ch/Bevoelkerungsbefragung_2019)  Weitere Informationen zur Befragung sind im Statistikportal abgebildet: [https://statistik.bs.ch/suche?search={"query":"2019","filterTheme":"successor-50.1","filterType":[],"filterDateFrom":null,"filterDateTo":null,"sort":"Relevanz","selectedResult":null}](https://statistik.bs.ch/suche?search={"query":"2019","filterTheme":"successor-50.1","filterType":[],"filterDateFrom":null,"filterDateTo":null,"sort":"Relevanz","selectedResult":null})

de: Bevölkerungsbefragung (2019): Befragung zu Lebenslage und Zufriedenheit (csv)

de: csv

de: Bevölkerungsbefragung (2019): Befragung zu Lebenslage und Zufriedenheit (json)

de: json

de: Bevölkerungsbefragung (2019): Befragung zu Lebenslage und Zufriedenheit (jsonl)

de: jsonl

de: Bevölkerungsbefragung (2019): Befragung zu Lebenslage und Zufriedenheit (parquet)

de: parquet

de: Bevölkerungsbefragung (2019): Befragung zu Lebenslage und Zufriedenheit (rdfxml)

de: rdfxml

de: Bevölkerungsbefragung (2019): Befragung zu Lebenslage und Zufriedenheit (jsonld)

de: jsonld

de: Bevölkerungsbefragung (2019): Befragung zu Lebenslage und Zufriedenheit (turtle)

de: turtle

de: Bevölkerungsbefragung (2019): Befragung zu Lebenslage und Zufriedenheit (n3)

de: Bevölkerungsbefragung (2019): Befragung zu Lebenslage und Zufriedenheit (xls)


kantonale-abstimmungen

de: Dieser Datensatz zeigt die Resultate der Volksabstimmungen im Kanton Basel-Stadt seit 1875. Die Daten vor 1921 wurden von [baselvotes (https://baselvotes.ch)](https://baselvotes.ch/) zur Verfügung gestellt. Seit 1921 basieren die Daten auf den Statistischen Jahrbüchern. Für jede Abstimmungsvorlage sind alle amtlich publizierten Kennzahlen zum Schlussresultat ausgewiesen.Zusätzlich sind alle Vorlagen inhaltlich dem hauptsächlich betroffenen Politikbereich zugeordnet. Die Zuteilung erfolgt auf Basis der Einteilung des Bundesamtes für Statistik, die im eidgenössischen Abstimmungsdatensatz der Datenplattform [swissvotes (https://swissvotes.ch/votes)](https://swissvotes.ch/votes) des Instituts für Politikwissenschaft der Universität Bern verwendet wird.

de: abstimmung stimmbeteiligung volksinitiative referendum grossratsbeschluss abstimungsergebnis stichfrage gegenvorschlag brieflich-wahlende stimmberechtigte stimmzettel gultige-stimmen

kanton-basel-stadt

de: Der Kanton Basel-Stadt veröffentlicht Open Government-Datensätze von kantonalen Ämtern und Dienststellen. **Open Data Basel-Stadt** ist zuständig für die Unterstützung der datenpublizierenden Verwaltungsstellen.

de: Kanton Basel-Stadt

de: Statistisches Amt

de: Kantonale Abstimmungen

title_for_slug: kantonale-abstimmungen

gove

de: Regierung und öffentlicher Sektor

en: Government and public sector

fr: Gouvernement et secteur public

it: Governo e settore pubblico

de: Kantonale Abstimmungen (csv)

de: Kantonale Abstimmungen (json)

de: Kantonale Abstimmungen (jsonl)

de: Kantonale Abstimmungen (parquet)

de: Kantonale Abstimmungen (rdfxml)

de: Kantonale Abstimmungen (jsonld)

de: Kantonale Abstimmungen (turtle)

de: Kantonale Abstimmungen (n3)

de: Kantonale Abstimmungen (xls)

de: xls

abstimmung

display_name: abstimmung

abstimungsergebnis

display_name: abstimungsergebnis

brieflich-wahlende

display_name: brieflich-wahlende

gegenvorschlag

display_name: gegenvorschlag

grossratsbeschluss

display_name: grossratsbeschluss

gultige-stimmen

display_name: gultige-stimmen

referendum

display_name: referendum

stichfrage

display_name: stichfrage


de: Antworten der kantonalen Bevölkerungsbefragung zu Lebenslage und Zufriedenheit im Kanton Basel-Stadt, wird alle vier Jahre durchgeführt. Dieser Datensatz enthält pro Zeile eine Antwort einer Person zu einer Frage der Befragung. Die Befragung umfasst Themen wie Wohnsituation, Sicherheit, Mobilität, Erwerbs- und finanzielle Lage, Bildung, Zusammenleben, Politik, Digitalisierung sowie Gesundheit.  Die Daten können in anderen Formaten als ZIP-Datei hier heruntergeladen werden: [https://data-bs.ch/stata/befragungen/bevoelkerung/2011.zip](https://data-bs.ch/stata/befragungen/bevoelkerung/2011.zip)  Eine Vorschau der Daten, die pro Zeile alle Antworten einer Person enthält, sind hier zu finden: [https://datatools.bs.ch/Bevoelkerungsbefragung_2011](https://datatools.bs.ch/Bevoelkerungsbefragung_2011)  Weitere Informationen zur Befragung sind im Statistikportal abgebildet: [https://statistik.bs.ch/suche?search={"query":"2011","filterTheme":"successor-50.1","filterType":[],"filterDateFrom":null,"filterDateTo":null,"sort":"Relevanz","selectedResult":null}](https://statistik.bs.ch/suche?search={"query":"2011","filterTheme":"successor-50.1","filterType":[],"filterDateFrom":null,"filterDateTo":null,"sort":"Relevanz","selectedResult":null})

de: alter gemeinden wohnen demographie geschlecht lebensqualitat einkommen

soci

de: Bevölkerung und Gesellschaft

de: Bevölkerungsbefragung (2011): Befragung zu Lebenslage und Zufriedenheit (csv)

de: csv

de: Bevölkerungsbefragung (2011): Befragung zu Lebenslage und Zufriedenheit (json)

de: json

de: Bevölkerungsbefragung (2011): Befragung zu Lebenslage und Zufriedenheit (jsonl)

de: jsonl

de: Bevölkerungsbefragung (2011): Befragung zu Lebenslage und Zufriedenheit (parquet)

de: parquet

de: Bevölkerungsbefragung (2011): Befragung zu Lebenslage und Zufriedenheit (rdfxml)

de: rdfxml

de: Bevölkerungsbefragung (2011): Befragung zu Lebenslage und Zufriedenheit (jsonld)

de: jsonld

de: Bevölkerungsbefragung (2011): Befragung zu Lebenslage und Zufriedenheit (turtle)

de: turtle

de: Bevölkerungsbefragung (2011): Befragung zu Lebenslage und Zufriedenheit (n3)

de: Bevölkerungsbefragung (2011): Befragung zu Lebenslage und Zufriedenheit (xls)


de:
OJP ist das API eines Routenplanners. Mit dem API können Trips geplant werden, Fahrten nachverfolgt, Abfahrts- und Ankunftsanzeiger gebaut werden. OJP arbeitet von Koordinate zu Koordinate, Adresse zu Adresse.

Für den Zugriff muss ein API-Key verwendet werden, siehe: https://opentransportdata.swiss/de/howto-access-apis

en:
OJP is the API's Route Planner. The API can be used to plan trips, track journeys, and build departure and arrival indicators. OJP works from coordinate to coordinate, address to address.

An API key must be used for access, see: https://opentransportdata.swiss/en/howto-access-apis

fr:
OJP est le planificateur d'itinéraire de l'API. L'API peut être utilisée pour planifier des voyages, suivre les trajets et créer des indicateurs de départ et d'arrivée. OJP travaille de coordonnée à coordonnée, d'adresse en adresse.

Pour l'accès, une clé API doit être utilisée, voir : https://opentransportdata.swiss/fr/howto-access-apis

it:
OJP è il Route Planner dell'API. L'API può essere utilizzata per pianificare viaggi, tenere traccia dei viaggi e creare indicatori di partenza e arrivo. OJP lavora da coordinata a coordinata, da indirizzo a indirizzo.

Per l'accesso è necessario utilizzare una chiave API, vedi: https://opentransportdata.swiss/it/howto-access-apis

de: ojp embag api open journey planner openjourneyplanner schweiz

oevch

fr: Le Secrétariat des tâches du système d’information à la clientèle (SKI) publie pour le compte de l’OFT les données de l’ensemble des transports publics de Suisse.

en: Working on behalf of the Swiss Federal Office of Transport (FOT), the Customer Information System Tasks (SKI) business office publishes data on all public transport in Switzerland

de: Die Geschäftsstelle Systemaufgaben Kundeninformation (SKI) veröffentlicht im Auftrag des BAV die Daten des gesamten öffentlichen Verkehrs der Schweiz

it: Il servizio commerciale Attività di sistema Informazione alla clientela (SKI) pubblica, per conto dell’UFT, i dati di tutto il trasporto pubblico in Svizzera.

de: Geschäftsstelle Systemaufgaben Kundeninformation (SBB AG)

en: Business office of Customer Information System Tasks (SBB CFF FFS)

fr: Secrétariat des tâches du système d’information à la clientèle (CFF SA)

it: Servizio commerciale Attività di sistema Informazione alla clientela (FFS SA)

de: Cookbook (Documentation)

en: Cookbook (Documentation)

fr: Cookbook (Documentation)

it: Cookbook (Documentation)

de: Howto: Access our APIs with API Keys

en: Howto: Access our APIs with API Keys

fr: Howto: Access our APIs with API Keys

it: Howto: Access our APIs with API Keys

spatial: Schweiz

de: Open Journey Planner 2.0

en: Open Journey Planner 2.0

fr: Open Journey Planner 2.0

it: Open Journey Planner 2.0

value: Opentransportdata - DCAT Harvester

tran

de: Verkehr

en: Transport

fr: Transports

it: Trasporti

de: Open Journey Planner

en: Open Journey Planner

fr: Open Journey Planner

it: Open Journey Planner

format: XML

media_type: application/xml

api

display_name: api

embag

display_name: embag

journey

display_name: journey

ojp

display_name: ojp

open

display_name: open

openjourneyplanner

display_name: openjourneyplanner

planner

display_name: planner

schweiz

display_name: schweiz


name: Centre de compétences et de coordination OGD / Kompetenz- und Koordinationszentrum für OGD

fr: Ce jeu de données présente les estimations annuelles du produit intérieur brut (PIB) et du PIB par habitant pour le canton de Fribourg et  l'ensemble de la Suisse, depuis 1995.Les données sont disponibles en termes nominaux (à prix courants) et en termes réels (aux prix de l'année précédente, c'est-à-dire corrigées de l'influence des prix; année de référence 2020), à la fois sous forme de valeurs brutes (na, non-adjusted) ou corrigées des effets des grands événements sportifs (nasa, sport event adjusted).Les données pour la Suisse proviennent du Secrétariat d'Etat à l'économie (SECO). Les données pour le canton de Fribourg sont estimées par l'Institut d'économie appliqué (CREA) de l'Université de Lausanne sur mandat du Service de la statistique et de la donnée (SSD) du canton de Fribourg. Pour plus d'informations sur la méthodologie du CREA : [https://www.unil.ch/crea/fr/home/menuinst/indicateurs/cantonal-gdp-growth.html](https://www.unil.ch/crea/fr/home/menuinst/indicateurs/cantonal-gdp-growth.html)Dans le cadre d'une révision fondamentale des comptes nationaux, l'ensemble des séries chronologiques ont été actualisées rétroactivement en septembre 2025 (SECO) et en novembre 2025 (CREA). Pour plus d'informations : [https://www.seco.admin.ch/fr/informations-complementaires-pib](https://www.seco.admin.ch/fr/informations-complementaires-pib)Les chiffres du produit intérieur brut par habitant ont été calculés par le SSD sur la base des estimations du PIB (valeurs brutes, na) du SECO et du CREA, divisées par les valeurs annuelles moyennes de la population résidante permanente, calculées sur la base de la statistique de l’état annuel de la population (ESPOP pour la période 1995-2009 ; STATPOP depuis 2010, y compris toutes les personnes bénéficiant d'un statut de protection S enregistrées en Suisse à la date de référence, indépendamment de la durée de leur séjour antérieur). Il convient toutefois de noter que, pour la période 1995-2009 (ESPOP), cette définition diffère légèrement de celle utilisée par l’Office fédéral de la statistique (OFS) pour le calcul du PIB par habitant : [https://www.bfs.admin.ch/bfs/fr/home/statistiques/economie-nationale/comptes-nationaux/produit-interieur-brut.html](https://www.bfs.admin.ch/bfs/fr/home/statistiques/economie-nationale/comptes-nationaux/produit-interieur-brut.html)

fr: pib taux-de-croissance crea seco conjoncture-fribourgeoise indicateurs-conjoncturels

ssd

fr: Le Service de la statistique et de la donnée est le centre de compétence cantonal pour la statistique publique. Il collecte, analyse et diffuse des données statistiques sur la situation et l’évolution du canton, soutient les services de l’État dans la gestion des données et coordonne la diffusion des données administratives en libre accès.

en: The Statistics and Data Service is the cantonal competence center for public statistics. It collects, analyzes, and disseminates statistical data on the situation and development of the canton, supports state services in data management, and coordinates the dissemination of administrative data in open access.

de: Das Amt für Statistik und Daten ist das kantonale Kompetenzzentrum für die öffentliche Statistik. Es erhebt, analysiert und verbreitet statistische Daten über die Lage und die Entwicklung des Kantons, unterstützt die Dienststellen des Staats bei der Verwaltung ihrer Daten und koordiniert die Veröffentlichung der offenen Verwaltungsdaten.

it: Il Servizio Statistiche e Dati è il centro di competenza cantonale per la statistica pubblica. Raccoglie, analizza e diffonde dati statistici sulla situazione e l'evoluzione del cantone, supporta i servizi statali nella gestione dei dati e coordina la diffusione dei dati amministrativi ad accesso aperto.

de: Amt für Statistik und Daten Freiburg

en: Statistics and Data Service Fribourg

fr: Service de la statistique et de la donnée Fribourg

it: Servizio Statistiche e Dati Friburgo

de: ssd

value: DCAT Harvester Kt. FR

econ

de: Wirtschaft und Finanzen

en: Economy and finance

fr: Économie et finances

it: Economia e finanze

fr: Produit intérieur brut – valeurs annuelles, dès 1995 (csv)

fr: csv

fr: Produit intérieur brut – valeurs annuelles, dès 1995 (json)

fr: json

fr: Produit intérieur brut – valeurs annuelles, dès 1995 (jsonl)

fr: jsonl

fr: Produit intérieur brut – valeurs annuelles, dès 1995 (parquet)

fr: parquet

fr: Produit intérieur brut – valeurs annuelles, dès 1995 (rdfxml)

fr: rdfxml

fr: Produit intérieur brut – valeurs annuelles, dès 1995 (jsonld)

fr: jsonld

fr: Produit intérieur brut – valeurs annuelles, dès 1995 (turtle)

fr: turtle

fr: Produit intérieur brut – valeurs annuelles, dès 1995 (n3)

fr: Produit intérieur brut – valeurs annuelles, dès 1995 (xlsx)

fr: xlsx

conjoncture-fribourgeoise

display_name: conjoncture-fribourgeoise

crea

display_name: crea

indicateurs-conjoncturels

display_name: indicateurs-conjoncturels

pib

display_name: pib

seco

display_name: seco

taux-de-croissance

display_name: taux-de-croissance


fr: Ce jeu de données présente les estimations trimestrielles du produit intérieur brut (PIB) réel du canton de Fribourg et de l'ensemble de la Suisse, depuis 1996.Les données sont exprimées en termes réels (aux prix de l'année précédente, c'est-à-dire corrigées de l'influence des prix; année de référence 2020), soit corrigées des influences saisonnières et des effets calendaires (csa, calendar and seasonally adjusted), ou corrigées des influences saisonnières, des effets calendaires et des effets des grands évènements sportifs (cssa, calendar, seasonally and sport event adjusted).Les données pour la Suisse proviennent du Secrétariat d'Etat à l'économie (SECO). Les données pour le canton de Fribourg sont estimées par l'Institut d'économie appliquée (CREA) de l'Université de Lausanne sur mandat du Service de la statistique et de la donnée (SSD) du canton de Fribourg. Pour plus d'informations sur la méthodologie du CREA : [https://www.unil.ch/crea/fr/home/menuinst/indicateurs/cantonal-gdp-growth.html](https://www.unil.ch/crea/fr/home/menuinst/indicateurs/cantonal-gdp-growth.html)[](https://www.unil.ch/crea/fr/home/menuinst/indicateurs/cantonal-gdp-growth.html)Dans le cadre d'une révision fondamentale des comptes nationaux, l'ensemble des séries chronologiques ont été actualisées rétroactivement en septembre 2025 (SECO) et en novembre 2025 (CREA). Pour plus d'informations : [https://www.seco.admin.ch/fr/informations-complementaires-pib](https://www.seco.admin.ch/fr/informations-complementaires-pib)

fr: pib taux-de-croissance crea seco conjoncture-fribourgeoise indicateurs-conjoncturels

ssd

fr: Le Service de la statistique et de la donnée est le centre de compétence cantonal pour la statistique publique. Il collecte, analyse et diffuse des données statistiques sur la situation et l’évolution du canton, soutient les services de l’État dans la gestion des données et coordonne la diffusion des données administratives en libre accès.

fr: Service de la statistique et de la donnée Fribourg

econ

fr: Économie et finances

fr: Produit intérieur brut réel – valeurs trimestrielles désaisonnalisées, dès 1996 (csv)

fr: Produit intérieur brut réel – valeurs trimestrielles désaisonnalisées, dès 1996 (json)

fr: Produit intérieur brut réel – valeurs trimestrielles désaisonnalisées, dès 1996 (jsonl)

fr: Produit intérieur brut réel – valeurs trimestrielles désaisonnalisées, dès 1996 (parquet)

fr: Produit intérieur brut réel – valeurs trimestrielles désaisonnalisées, dès 1996 (rdfxml)

fr: Produit intérieur brut réel – valeurs trimestrielles désaisonnalisées, dès 1996 (jsonld)

fr: Produit intérieur brut réel – valeurs trimestrielles désaisonnalisées, dès 1996 (turtle)

fr: Produit intérieur brut réel – valeurs trimestrielles désaisonnalisées, dès 1996 (n3)

fr: Produit intérieur brut réel – valeurs trimestrielles désaisonnalisées, dès 1996 (xlsx)


fr: Ce jeu de données présente les estimations trimestrielles de la valeur ajoutée brute des secteurs et des branches économiques du canton de Fribourg, en millions de francs, depuis 1995. Les données sont disponibles en termes nominaux (à prix courants) et en termes réels (aux prix de l'année précédente, c'est-à-dire corrigées de l'influence des prix; année de référence 2020). Les valeurs sont désaisonnalisées (corrigées des influences saisonnières et des effets calendaires).Le produit intérieur brut (PIB) nominal est obtenu en additionnant la valeur ajoutée brute nominale des différentes branches et les ajustements (impôts moins subventions). Les valeurs réelles ne sont pas additives.Les branches sont définies selon la Nomenclature générale des activités économiques (NOGA 2008) : [https://www.kubb-tool.bfs.admin.ch/fr/noga/2008](https://www.kubb-tool.bfs.admin.ch/fr/noga/2008)NOGA 01-03 : Agriculture, sylviculture et pêcheNOGA 05-09 : Industries extractivesNOGA 10-12 : Alimentation, boissons, tabacNOGA 13-18 : Textile, cuir, bois, édition, impressionNOGA 19-23 : Chimie, caoutchouc, verre, pierreNOGA 24-25 : MétallurgieNOGA 26-33 : Machines, équipements, instrumentsNOGA 35-39 : Electricité, gaz, eauNOGA 41-43 : ConstructionNOGA 45-47 : Commerce, réparation de véhiculesNOGA 55-56 : Hôtellerie et restaurationNOGA 49-53 + 58-61 + 79 : Transports, télécommunicationsNOGA 64-66 : Activités financières, assurancesNOGA 62-63 + 68-74 + 77-78 + 80-82 : Activités immobilières, services aux entreprisesNOGA 75 + 84-94 : Administration publique, santé, éducationNOGA 95-98 : AutresLes estimations sont effectuées par l'Institut d'économie appliqué (CREA) de l'Université de Lausanne sur mandat du Service de la statistique et de la donnée (SSD) du canton de Fribourg. Pour plus d'informations sur la méthodologie du CREA : [https://www.unil.ch/crea/fr/home/menuinst/indicateurs/cantonal-gdp-growth.html](https://www.unil.ch/crea/fr/home/menuinst/indicateurs/cantonal-gdp-growth.html)Dans le cadre d'une révision fondamentale des comptes nationaux, l'ensemble des séries chronologiques ont été actualisées rétroactivement en novembre 2025 par le CREA.

fr: valeur-ajoutee branche-economique conjoncture-fribourgeoise indicateurs-conjoncturels pib

fr: Valeur ajoutée, en valeurs nominales et en valeurs réelles, par branche économique, dès 1995 (csv)

fr: csv

fr: Valeur ajoutée, en valeurs nominales et en valeurs réelles, par branche économique, dès 1995 (json)

fr: json

fr: Valeur ajoutée, en valeurs nominales et en valeurs réelles, par branche économique, dès 1995 (jsonl)

fr: jsonl

fr: Valeur ajoutée, en valeurs nominales et en valeurs réelles, par branche économique, dès 1995 (parquet)

fr: parquet

fr: Valeur ajoutée, en valeurs nominales et en valeurs réelles, par branche économique, dès 1995 (rdfxml)

fr: rdfxml

fr: Valeur ajoutée, en valeurs nominales et en valeurs réelles, par branche économique, dès 1995 (jsonld)

fr: jsonld

fr: Valeur ajoutée, en valeurs nominales et en valeurs réelles, par branche économique, dès 1995 (turtle)

fr: turtle

fr: Valeur ajoutée, en valeurs nominales et en valeurs réelles, par branche économique, dès 1995 (n3)

fr: Valeur ajoutée, en valeurs nominales et en valeurs réelles, par branche économique, dès 1995 (xlsx)

branche-economique

display_name: branche-economique

valeur-ajoutee

display_name: valeur-ajoutee


en: Consolidated - Consolidated balance sheet data by Year and Balance sheet item

de: Konsolidiert - Konsolidierte Bilanzdaten bei Jahr und Bilanzposition

amt-fuer-statistik-fl

en: The Office of Statistics is Liechtenstein's statistical information center. It provides the national and municipal authorities as well as the public with relevant, reliable and coherent statistical information on society, economy and environment in Liechtenstein.

de: Das Amt für Statistik ist das statistische Informationszentrum Liechtensteins. Es liefert den Landes- und Gemeindebehörden sowie der Öffentlichkeit relevante, zuverlässige und kohärente statistische Informationen zu Gesellschaft, Wirtschaft und Umwelt in Liechtenstein.

de: Amt für Statistik

en: Office of Statistics

de: Konsolidiert - Konsolidierte Bilanzdaten seit 2017

en: Consolidated - Consolidated balance sheet data since 2017

value: DCAT Harvester Amt für Statistik FL

econ

fr: Économie et finances

en: Data structure in English

de: Datenstruktur auf Englisch

de: Datenwürfel auf Englisch

en: Data cube in English

format: HTML

media_type: text/html

de: Datenwürfel auf Deutsch

en: Data cube in German

en: Data structure in German

de: Datenstruktur auf Deutsch

banken

display_name: banken

banking-institutions

display_name: banking-institutions


en: Consolidated - Consolidated assets under management and new money inflow by Year and Assets under management / new money inflow

de: Konsolidiert - Konsolidierte verwaltete Vermögen und Neugeldzufluss bei Jahr und Verwaltete Vermögen / Neugeldzufluss

de: Konsolidiert - Konsolidierte verwaltete Vermögen und Neugeldzufluss seit 2017

en: Consolidated - Consolidated assets under management and new money inflow since 2017


en: Consolidated - Consolidated income statement data by Year and Income statement

de: Konsolidiert - Konsolidierte Erfolgsrechnungsdaten bei Jahr und Erfolgsrechnung

de: Konsolidiert - Konsolidierte Erfolgsrechnungsdaten seit 2017

en: Consolidated - Consolidated income statement data since 2017


en: Individual basis - Balance sheet (liabilities) by Year, Liabilities and Domicile

de: Einzelbasis - Bilanz (Passiven) bei Jahr, Passiven und Domizil

de: Einzelbasis - Bilanz (Passiven) nach Domizil seit 2017

en: Individual basis - Balance sheet (liabilities) by domicile since 2017


en: Individual basis - Balance sheet (assets) by Year, Assets and Domicile

de: Einzelbasis - Bilanz (Aktiven) bei Jahr, Aktiven und Domizil

de: Einzelbasis - Bilanz (Aktiven) nach Domizil seit 2017

en: Individual basis - Balance sheet (assets) by domicile since 2017


en: Individual basis - Subordinated balance sheet items by Year, Subordinated balance sheet item and Domicile

de: Einzelbasis - Nachrangige Bilanzpositionen bei Jahr, Nachrangige Bilanzposition und Domizil

de: Einzelbasis - Nachrangige Bilanzpositionen nach Domizil seit 2017

en: Individual basis - Subordinated balance sheet items by domicile since 2017

econ

de: Wirtschaft und Finanzen

en: Economy and finance


en: Individual basis - Off-balance sheet transactions by Year, Off-balance sheet and Domicile

de: Einzelbasis - Ausserbilanzgeschäfte bei Jahr, Ausserbilanzgeschäft und Domizil

amt-fuer-statistik-fl

en: The Office of Statistics is Liechtenstein's statistical information center. It provides the national and municipal authorities as well as the public with relevant, reliable and coherent statistical information on society, economy and environment in Liechtenstein.

de: Das Amt für Statistik ist das statistische Informationszentrum Liechtensteins. Es liefert den Landes- und Gemeindebehörden sowie der Öffentlichkeit relevante, zuverlässige und kohärente statistische Informationen zu Gesellschaft, Wirtschaft und Umwelt in Liechtenstein.

de: Amt für Statistik

en: Office of Statistics

de: Einzelbasis - Ausserbilanzgeschäfte nach Domizil seit 2017

en: Individual basis - Off-balance sheet transactions by domicile since 2017


en: Individual basis - Income statement by Year and Income statement

de: Einzelbasis - Erfolgsrechnung bei Jahr und Erfolgsrechnung

de: Einzelbasis - Erfolgsrechnung seit 2017

en: Individual basis - Income statement since 2017

de: Datenwürfel auf Deutsch

en: Data cube in German

de: Datenwürfel auf Englisch

en: Data cube in English

en: Data structure in English

de: Datenstruktur auf Englisch


en: Individual basis - Balance sheet (liabilities) by Year, Liabilities and Maturity

de: Einzelbasis - Bilanz (Passiven) bei Jahr, Passiven und Fälligkeit

de: Einzelbasis - Bilanz (Passiven) nach Fälligkeit seit 2017

en: Individual basis - Balance sheet (liabilities) by maturity since 2017

en: Data structure in German

de: Datenstruktur auf Deutsch


en: Individual basis - Balance sheet (assets) by Year, Assets and Maturity

de: Einzelbasis - Bilanz (Aktiven) bei Jahr, Aktiven und Fälligkeit

de: Einzelbasis - Bilanz (Aktiven) nach Fälligkeit seit 2017

en: Individual basis - Balance sheet (assets) by maturity since 2017


en: Individual basis - Balance sheet (liabilities) by Year, Liabilities, Currency area and Currency

de: Einzelbasis - Bilanz (Passiven) bei Jahr, Passiven, Währungsgebiet und Währung

de: Einzelbasis - Bilanz (Passiven) nach Währungsgebiet und Währung seit 2017

en: Individual basis - Balance sheet (liabilities) by currency area and currency since 2017


en: Individual basis - Balance sheet (assets) by Year, Assets, Currency area and Currency

de: Einzelbasis - Bilanz (Aktiven) bei Jahr, Aktiven, Währungsgebiet und Währung

de: Einzelbasis - Bilanz (Aktiven) nach Währungsgebiet und Währung seit 2017

en: Individual basis - Balance sheet (assets) by currency area and currency since 2017

econ

de: Wirtschaft und Finanzen

en: Economy and finance


en: Individual basis - Claims against clients and mortgage loans by Year, Balance sheet item and Type of collateral

de: Einzelbasis - Forderungen gegenüber Kunden und Hypothekarforderungen bei Jahr, Bilanzposition und Deckungsart

amt-fuer-statistik-fl

en: The Office of Statistics is Liechtenstein's statistical information center. It provides the national and municipal authorities as well as the public with relevant, reliable and coherent statistical information on society, economy and environment in Liechtenstein.

de: Das Amt für Statistik ist das statistische Informationszentrum Liechtensteins. Es liefert den Landes- und Gemeindebehörden sowie der Öffentlichkeit relevante, zuverlässige und kohärente statistische Informationen zu Gesellschaft, Wirtschaft und Umwelt in Liechtenstein.

de: Amt für Statistik

en: Office of Statistics

de: Einzelbasis - Forderungen gegenüber Kunden und Hypothekarforderungen nach Deckungsart seit 2017

en: Individual basis - Claims against clients and mortgage loans by type of collateral since 2017


en: Individual basis - Claims against clients by Year, Balance sheet item and Domicile / Sector

de: Einzelbasis - Forderungen gegenüber Kunden bei Jahr, Bilanzposition und Domizil / Sektor

de: Einzelbasis - Forderungen gegenüber Kunden nach Domizil und Sektor seit 2017

en: Individual basis - Claims against clients by domicile and sector since 2017

de: Datenwürfel auf Deutsch

en: Data cube in German


en: Individual basis - Balance sheet and client positions by Year, Balance sheet item and Domicile

de: Einzelbasis - Bilanz- und Kundenpositionen bei Jahr, Bilanzposition und Domizil

de: Einzelbasis - Bilanz- und Kundenpositionen nach Domizil seit 2017

en: Individual basis - Balance sheet and client positions by domicile since 2017

de: Datenwürfel auf Englisch

en: Data cube in English

en: Data structure in English

de: Datenstruktur auf Englisch


en: Individual basis - Assets under management and new money inflow by Year and Assets under management / New money inflow

de: Einzelbasis - Verwaltete Vermögen und Neugeldzufluss bei Jahr und Verwaltete Vermögen / Neugeldzufluss

de: Einzelbasis - Verwaltete Vermögen und Neugeldzufluss seit 2017

en: Individual basis - Assets under management and new money inflow since 2017

en: Data structure in German

de: Datenstruktur auf Deutsch


en: Individual basis - Interest income and expense by Year, Interest income / expense and Liechtenstein / natural persons in Liechtenstein

de: Einzelbasis - Zinsertrag und -aufwand bei Jahr, Zinsertrag / -aufwand und Liechtenstein / natürliche Personen in Liechtenstein

de: Einzelbasis - Zinsertrag und -aufwand in Liechtenstein seit 2017

en: Individual basis - Interest income and expense in Liechtenstein since 2017


en: Individual basis - Liabilities to clients by Year, Number of accounts / deposit, Liabilities to clients, Deposit class and Domicile

de: Einzelbasis - Verbindlichkeiten gegenüber Kunden bei Jahr, Anzahl Konti / Einlage, Verbindlichkeiten gegenüber Kunden, Einlageklasse und Domizil

de: Einzelbasis - Verbindlichkeiten gegenüber Kunden nach Anzahl Konti, Einlage, Einlageklasse und Domizil seit 2017

en: Individual basis - Liabilities to clients by number of accounts, deposit, deposit class and domicile since 2017

econ

de: Wirtschaft und Finanzen

en: Economy and finance


en: Individual basis - Liabilities to clients by Year, Number of accounts / deposits, Liabilities to clients and Domicile / Sector

de: Einzelbasis - Verbindlichkeiten gegenüber Kunden bei Jahr, Anzahl Konti / Einlagen, Verbindlichkeiten gegenüber Kunden und Domizil / Sektor

amt-fuer-statistik-fl

en: The Office of Statistics is Liechtenstein's statistical information center. It provides the national and municipal authorities as well as the public with relevant, reliable and coherent statistical information on society, economy and environment in Liechtenstein.

de: Das Amt für Statistik ist das statistische Informationszentrum Liechtensteins. Es liefert den Landes- und Gemeindebehörden sowie der Öffentlichkeit relevante, zuverlässige und kohärente statistische Informationen zu Gesellschaft, Wirtschaft und Umwelt in Liechtenstein.

de: Amt für Statistik

en: Office of Statistics

de: Einzelbasis - Verbindlichkeiten gegenüber Kunden nach Anzahl Konti, Einlagen, Domizil und Sektor seit 2017

en: Individual basis - Liabilities to clients by number of accounts, deposits, domicile and sector since 2017


en: Individual basis - Construction loans by Year, Constuction loan, Domicile and Construction category

de: Einzelbasis - Baukredite bei Jahr, Baukredit, Domizil und Baukategorie

de: Einzelbasis - Baukredite nach Domizil und Baukategorie seit 2017

en: Individual basis - Construction loans by domicile and construction category since 2017

de: Datenwürfel auf Deutsch

en: Data cube in German


en: Individual basis - Mortgage loans by Year, Mortgage loan, Domicile and Construction category

de: Einzelbasis - Hypothekaranlagen bei Jahr, Hypothekaranlage, Domizil und Baukategorie

de: Einzelbasis - Hypothekaranlagen nach Domizil und Baukategorie seit 2017

en: Individual basis - Mortgage loans by domicile and construction category since 2017

de: Datenwürfel auf Englisch

en: Data cube in English


en: Consolidated - Consolidated indicators by Year, Indicator and Area

de: Konsolidiert - Konsolidierte Indikatoren bei Jahr, Indikator und Bereich

de: Konsolidiert - Konsolidierte Indikatoren nach Bereich seit 2017

en: Consolidated - Consolidated indicators by area since 2017

en: Data structure in English

de: Datenstruktur auf Englisch