en: Linear scaling relations have led to an understanding of trends in catalytic activity and selectivity of many reactions in heterogeneous and electro-catalysis. Yet, linear scaling between the chemisorption energies of any two small molecule adsorbates is not guaranteed. A prominent example is the lack of scaling between the chemisorption energies of carbon and oxygen on transition metal surfaces. In this work, we show that this lack of scaling originates from different re-normalised adsorbate valence energies of lower-lying oxygen versus higher-lying carbon. We develop a model for chemisorption of small molecule adsorbates within the d-band model by combining a modified form of the Newns-Anderson hybridisation energy with an effective orthogonalization term. We develop a general descriptor to a priori determine if two adsorbates are likely to scale with each other. This record contains the AiiDA archive required to reproduce all calculations in the manuscript.

en: Limits to scaling relations between adsorption energies?

catalysis

display_name: catalysis

d-band-model

display_name: d-band-model

scaling-relations

display_name: scaling-relations


$oid: OBSOLETE

en: Hydrogen boride (HB) sheets are metal-free two-dimensional materials comprising boron and hydrogen in a 1:1 stoichiometric ratio. In spite of the several advancements, the fundamental interactions between HB sheets and discrete molecules remain unclear. Here, we report the adsorption of CO2 and its conversion to CH4 and C2H6 using hydrogen-deficient HB sheets. Although fresh HB sheets did not adsorb CO2, hydrogen-deficient HB sheets reproducibly physisorbed CO2 at 297 K. The adsorption followed the Langmuir model with a saturation coverage of 2.4 × 10−4 mol g−1 and a heat of adsorption of approximately 20 kJ mol−1, which was supported by density functional theory calculations. When heated in a CO2 atmosphere, hydrogen-deficient HB began reacting with CO2 at 423 K. The detection of CH4 and C2H6 as CO2 reaction products in a moist atmosphere indicated that hydrogen-deficient HB promotes C–C coupling and CO2 conversion reactions. Our findings highlight the application potential of HB sheets as catalysts for CO2 conversion.

en: Carbon dioxide adsorption and conversion to methane and ethane on hydrogen boride sheets

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).

en: Materials Cloud

de: Materials Cloud

fr: Materials Cloud

it: Materials Cloud

political_level: other

state: active

type: organization

psi

capacity: public

type: dataset

key: guid

key: uri

value: DCAT Harvester Materials Cloud

envi

de: Umwelt

en: Environment

fr: Environnement

it: Ambiente

carbon-dioxide

display_name: carbon-dioxide

density-functional-theory

display_name: density-functional-theory

ethane

display_name: ethane

hydrogen-boride

display_name: hydrogen-boride

methane

display_name: methane

two-dimensional

display_name: two-dimensional


en: We study the water dehydrogenation reaction at the BiVO₄(010)-water interface by combining nudged-elastic-band calculations and electronic structure calculations at the hybrid functional level. We investigate the pathway and the kinetic barrier for the adiabatic reaction going from the hole polaron localized in BiVO₄ to the dehydrogenation of the adsorbed water molecule at the interface. The reaction is found to involve the H2O•⁺ radical cation as intermediate, to have a kinetic barrier of 0.7 eV, and to be initiated by the electron transfer. The calculated kinetic barrier is in good agreement with experiment and is consistent with the slow hole transfer kinetics observed at the surface of BiVO₄. To characterize the structural changes occurring during this process, we analyze the O-H distances for three relevant water molecules. We also examine the Wannier functions around the O atom of the adsorbate involved in the reaction to reveal the changes in the electronic structure during the hole hopping. The projected density of states of the lowest unoccupied molecular orbitals allows us to identify the atomic orbitals that are primarily involved in the reaction. We expect that the proposed reaction mechanism generally holds when the surface coverage is dominated by molecularly adsorbed water.

en: Oxygen evolution at the BiVO₄-water interface: mechanism of the water dehydrogenation reaction

marvel

display_name: marvel

metal-oxide

display_name: metal-oxide

water-dehydrogenation-reaction

display_name: water-dehydrogenation-reaction


en:
Super-resolution microscopy has become a powerful tool to investigate the internal structure of complex colloidal and polymeric systems, such as microgels, at the nanometer scale. An interesting feature of this method is the possibility of monitoring microgel response to temperature changes in situ. However, when performing advanced microscopy experiments, interactions between the particle and the environment can be important. Often microgels are deposited on a substrate, since they have to remain still for several minutes during the experiment. In the publication associated with this data, we use direct stochastic optical reconstruction microscopy (dSTORM) and advanced coarse-grained molecular dynamics simulations to investigate how individual microgels anchored on hydrophilic and hydrophobic surfaces undergo their volume phase transition with temperature. We find that, in the presence of a hydrophilic substrate, the structure of the microgel is unperturbed and the resulting density profiles quantitatively agree with simulations performed under bulk conditions. Instead, when a hydrophobic surface is used, the microgel spreads at the interface and an interesting competition between the two hydrophobic strengths, monomer–monomer vs monomer–surface, comes into play at high temperatures.
The data deposited on the Materials Cloud Archive contains the initial microgel configuration in LAMMPS read format, the calculated radii and the density profiles under the different temperatures and surfaces.

en: Probing temperature responsivity of microgels and its interplay with a solid surface by super-resolution microscopy and numerical simulations

cineca-iscra

display_name: cineca-iscra

experimental

display_name: experimental

microgels

display_name: microgels

molecular-dynamics

display_name: molecular-dynamics

volume-phase-transition

display_name: volume-phase-transition


en: Materials demonstrating positive thermal expansion (PTE) or negative thermal expansion (NTE) are quite common, whereas those exhibiting zero thermal expansion (ZTE) are notably scarce. In this work, we identify the mechanical descriptors, namely in-plane tensile stiffness and out-of-plane bending stiffness, that can effectively classify PTE and NTE 2D crystals. By utilizing high throughput calculations and the state-of-the-art symbolic regression method, these descriptors aid in the discovery of ZTE or 2D Invar monolayers with the linear thermal expansion coefficient (LTEC) within ±2×10⁻⁶ K⁻¹ in the middle range of temperatures. Additionally, the descriptors assist the discovery of large PTE and NTE 2D monolayers with the LTEC larger than ±15×10⁻⁶ K⁻¹, which are so-called 2D anti-Invar monolayers. Advancing our understanding of materials with exceptionally low or high thermal expansion is of substantial scientific and technological interest, particularly in developing next-generation electronics at the nanometer even Ångstrom scale.

en: Machine learning enables the discovery of 2D Invar and anti-Invar monolayers

bending-stiffness

display_name: bending-stiffness

linear-coefficient-of-thermal-expansion

display_name: linear-coefficient-of-thermal-expansion

machine-learning

display_name: machine-learning

symbolic-regression

display_name: symbolic-regression

thermal-expansion

display_name: thermal-expansion

zero-thermal-expansion

display_name: zero-thermal-expansion


en: We present a combined density-functional theory and single-site dynamical mean-field theory (DMFT) study of vanadium dioxide (VO₂) using an unconventional set of bond-centered orbitals as the basis of the correlated subspace. VO₂ is a prototypical material undergoing a metal-insulator transition (MIT), hosting both intriguing physical phenomena and the potential for industrial applications. With our choice of correlated subspace basis, we investigate the interplay of structural dimerization and electronic correlations in VO₂ in a computationally cheaper way compared to other state-of-the-art methods, such as cluster DMFT. Our approach allows us to treat the rutile and M1 monoclinic VO₂ phases on an equal footing and to vary the dimerizing distortion continuously, exploring the energetics of the transition between the two phases. The choice of basis presented in this work hence offers a complementary view on the long-standing discussion of the MIT in VO₂ and suggests possible future extensions to other similar materials hosting molecular-orbital-like states.

en: Single-site DFT+DMFT for vanadium dioxide using bond-centered orbitals

dft

display_name: dft

dftdmft

display_name: dftdmft


en:
Interface stress is a fundamental descriptor for interphase boundaries and is defined in strict relation to the interface energy. In nanomultilayered coatings with their intrinsically high interface density, the functional properties are generally dictated by the interface structure, which in turn is governed by the delicate interaction of residual interface and volume stresses in the coating system. In the present work, experimental estimations of the interface stress in Cu/W NMLs (with a variable residual stress state from tensile to compressive) were compared with corresponding theoretical values as calculated using DFT (adopting an incoherent bcc W{110}/fcc Cu{111} interface with variable in-plane strain). The Cu/W interface stress was experimentally tuned monotonically from positive to negative values by changing the residual stress in the W nanolayers by increasing the Ar pressure during the W deposition steps. Qualitative agreement between experiment and simulation was achieved, both confirming a decrease of the interface stress from the compressive to the tensile regime. The DFT simulations showed that Cu atoms in the vicinity of the strained Cu/W interfaces are displaced along the in-plane and out-of-plane directions in response to the acting
interface stress. Using a preliminary developed neural network potential for the immiscible Cu-W system, specific in-plane crystallographic orientation relationships for the Cu/W interfaces were also tested, which improved quantitative agreement between experiment and theory. Assumptions and limitations in experiments and theory for deriving the interface stress are critically discussed.

en: Experimental and ab initio derivation of interface stress in nanomultilayered coatings: application to immiscible Cu/W system with variable in-plane stress

ab-initio

display_name: ab-initio

copper-tungsten

display_name: copper-tungsten

interface-stress

display_name: interface-stress

neural-network-potential

display_name: neural-network-potential

xrd

display_name: xrd


en:
Lithium ortho-thiophosphate (Li₃PS₄) has emerged as a promising candidate for solid-state-electrolyte batteries, thanks to its highly conductive phases, cheap components, and large electrochemical stability range. Nonetheless, the microscopic mechanisms of Li-ion transport in Li₃PS₄ are far to be fully understood, the role of PS₄ dynamics in charge transport still being controversial. We build machine learning potentials targeting state-of-the-art DFT references (PBEsol, r²SCAN, and PBE0) to tackle this problem in all known phases of Li₃PS₄ (α, β and γ), for large system sizes and timescales. We discuss the physical origin of the observed superionic behavior of Li₃PS₄: the activation of PS₄ flipping drives a structural transition to a highly conductive phase, characterized by an increase of Li-site availability and by a drastic reduction in the activation energy of Li-ion diffusion. We also rule out any paddle-wheel effects of PS₄ tetrahedra in the superionic phases–previously claimed to enhance Li-ion diffusion–due to the orders-of-magnitude difference between the rate of PS₄ flips and Li-ion hops at all temperatures below melting.
This archive provides all the relevant data and input files that were used to fit the ML interatomic potentials used in this work, along with the relevant Density-Functional Theory calculations that were used for the training set construction, the validation of the ML models and the calculation of the electronic band structure of the β and γ structure. Furthermore, it provides input files of all the molecular dynamics trajectories needed to investigate Li-ion diffusion properties of Li₃PS₄ and the rotational dynamics of PS₄ tetrahedra. Finally, it provides the raw data to reproduce the figures of the manuscript associated with this archive.

en: Mechanism of charge transport in lithium thiophosphate

electrical-conductivity

display_name: electrical-conductivity

green-kubo-time-correlation-functions

display_name: green-kubo-time-correlation-functions

lithium-ion-diffusion

display_name: lithium-ion-diffusion

lithium-thiophosphate

display_name: lithium-thiophosphate

marvel

display_name: marvel

phase-transitions

display_name: phase-transitions

post-gga-density-functional-theory

display_name: post-gga-density-functional-theory

snsf-sinergia

display_name: snsf-sinergia


en: We use symmetry analysis and density functional theory to show that changes in magnetic order at a surface with respect to magnetic order in the bulk can be generically determined by considering local magnetoelectric responses of the crystal. Specifically, analysis of the atomic-site magnetoelectric responses, or equivalently the corresponding local magnetic multipoles, can be used to predict all surface magnetic modifications arising purely from symmetry lowering via termination of the bulk magnetic order. This analysis applies even in materials with no bulk magnetoelectric response or surface magnetization. We then demonstrate our arguments for two example antiferromagnets, metallic CuMnAs and rock-salt NiO. We find that the (010) and (1-10) surfaces of CuMnAs and NiO respectively exhibit a series of antiferroically, as well as roughness-sensitive, ferroically ordered, modifications of the surface magnetic dipole moments, via canting or changes in sublattice magnitude, consistent with the bulk ordering of the magnetic multipoles. Our findings demonstrate a universal bulk-boundary correspondance allowing the general prediction of minimal possible surface and interface magnetic modifications, even in non-magnetoelectric materials. Furthermore, it paves the way for more accurate interpretations of a wide variety of surface-sensitive measurements.

en: Local magnetoelectric effects as predictors of surface magnetic order

magnetism

display_name: magnetism

surface-science

display_name: surface-science

symmetry-analysis

display_name: symmetry-analysis


en: Through quasiparticle self-consistent GW, we investigate the electronic structure of the antiferromagnetic ground state of four transition-metal monoxides: MnO, FeO, CoO, and NiO. In addition to the random-phase approximation, we consider two different schemes incorporating effective vertex corrections. The first scheme includes in the polarizability a vertex function derived from the solution of the Bethe-Salpeter equation (BSE), whereas the second scheme includes in both the polarizability and self-energy a vertex function, which carries a long-range part satisfying the Ward identity and a short-range part derived from the adiabatic local density approximation. Our results include fundamental band gaps, macroscopic dielectric constants, and local magnetic moments, emphasizing the role of vertex corrections in the description of these key electronic properties. We provide quasiparticle band structures and projected densities of states allowing us to establish a connection with the Mott insulator picture and to highlight the overall good agreement with experimental photoemission spectra. The inclusion of the vertex in the self-energy preserves the overall shape of the band structures but generally produces larger rigid energy shifts for d bands than for sp bands. Through the solution of the Bethe-Salpeter equation, we determine excitonic effects and obtain dielectric response functions. Despite the experimental uncertainties, which appear sizable in the case of FeO, it is possible to discern a good general correspondence between the calculated and measured spectra, particularly for the absorption onsets and the peak positions. Furthermore, deep excitons are found to occur in the absorption spectra of FeO, CoO, and NiO, in qualitative agreement with the available characterization. Our work indicates that many-body perturbation theory including effective vertex corrections is able to provide a quantitatively accurate description of key electronic-structure features of transition-metal monoxides.

en: Quasiparticle self-consistent GW with effective vertex corrections in the polarizability and the self-energy applied to MnO, FeO, CoO, and NiO

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).

electronic-structure

display_name: electronic-structure

gw

display_name: gw

many-body-perturbation-theory

display_name: many-body-perturbation-theory

transition-metal-oxides

display_name: transition-metal-oxides

vertex-corrections

display_name: vertex-corrections


en: In situ interfacial rheology and numerical simulations are used to investigate microgel monolayers in a wide range of packing fractions, ζ2D. The heterogeneous particle compressibility determines two flow regimes characterized by distinct master curves. To mimic the microgel architecture and reproduce experiments, an interaction potential combining a soft shoulder with the Hertzian model is introduced. In contrast to bulk conditions, the elastic moduli vary nonmonotonically with ζ2D at the interface, confirming long-sought predictions of reentrant behavior for Hertzian-like systems.

en: Interfacial fluid rheology of soft particles

materialscloud

en: Materials Cloud

envi

en: Environment

elastic-properties

display_name: elastic-properties

hertzian-model

display_name: hertzian-model

liquid-liquid-interfaces

display_name: liquid-liquid-interfaces

microgels

display_name: microgels

softness-and-elasticity

display_name: softness-and-elasticity


en:
The discovery of chiral helical magnetism (CHM) in Cr1/3NbS2 and the stabilization of a chiral soliton lattice (CSL) has attracted considerable interest in view of their potential technological applications. However, there is an ongoing debate regarding whether the sister compound, Mn1/3NbS2, which shares the same crystal structure, exhibits similar nontrivial properties, which rely on the stabilization of the lack of inversion symmetry at the magnetic ion. In this study, we conduct a comprehensive investigation of the magnetically ordered states of both compounds, using 53Cr, 55Mn and 93Nb nuclear magnetic resonance.  Our results, supported by density functional  calculations, detect in a high quality single crystal of Cr1/3NbS2 all the signatures of the monoaxial CHM in  a magnetic field, identifying it as a textbook NMR case. The detailed understanding of this prototypic  behavior provides a reference for Mn1/3NbS2.
Despite the much larger density of specific defects in this second single crystal, we confirm the presence of a CHM phase in the Mn compound, characterized by a very large critical field for the forced ferromagnetic phase (~ 10 T for H || c).

en: Disorder-resilient transition of Helical to Conical ground states in M1/3NbS2, M=Cr,Mn

chiral-helical-magnetism

display_name: chiral-helical-magnetism

chiral-soliton-lattice

display_name: chiral-soliton-lattice

dft

display_name: dft

nuclear-magnetic-resonance

display_name: nuclear-magnetic-resonance


en: Kagome metals have emerged as pivotal materials in condensed matter physics due to their unique geometric arrangement and intriguing electronic properties. Understanding the origin of magnetism in these materials, particularly in iron rich Fe-Sn binary compounds like Fe₃Sn, holds a significant importance, as they represent potential candidates for permanent magnets with a high Curie temperature and a strong magnetic anisotropy. In the present study, we employ density-functional theory and dynamical mean-field theory to analyze the electronic structure and magnetic properties of Fe₃Sn. Our investigation reveals the presence of several nearly-flat bands and Weyl nodes at low excitation energies. The inclusion of local correlation effects is shown to push these features even closer to the Fermi energy, which may be important for their manipulation via external stimuli. Regarding magnetism, the Hubbard-like interaction leads to an increase of orbital polarization at the expenses of a minor reduction of the spin moment. The magnetic anisotropy energy exhibits a strong dependence on the particular choice of the Coulomb interaction parameters. Additionally, our detailed analysis of the interatomic exchange interactions indicates a significant contribution from the antisymmetric exchange, i.e. the Dzyaloshinskii-Moriya interaction, which showcases the existence of magnetic chirality in the system. Overall, our investigation highlights a strong interplay between the flat bands near the Fermi level, the local Coulomb interaction and the triangular geometry of the lattice, which plays a crucial role in driving the magnetic properties of this material.

en: Exploring strong electronic correlations in the breathing kagome metal Fe₃Sn

dftdmft

display_name: dftdmft

dzyaloshinskii-moriya-interaction-dmi

display_name: dzyaloshinskii-moriya-interaction-dmi

flat-band

display_name: flat-band

kagome-metal

display_name: kagome-metal

magnetism

display_name: magnetism


en: Comprehending water dynamics is crucial in various fields such as water desalination, ion separation, electrocatalysis, and biochemical processes. While ab-initio molecular dynamics (AIMD) accurately portray water's structure, computing its dynamic properties over nanosecond timescales proves cost-prohibitive. This study employs machine learning potentials (MLPs) to accurately determine the dynamical properties of liquid water with ab-initio accuracy. Our findings reveal diversity in the calculated diffusion coefficient (D) and viscosity of water (η) across different methodologies. Specifically, while the GGA, meta-GGA, and hybrid functional methods struggle to predict dynamic properties under ambient conditions, whereas methods on the higher level of Jacob's ladder of DFT approximation perform significantly better. Intriguingly, we discovered that all D and η adhere to the established Stokes-Einstein (SE) relation for all the ab-initio water. The diversity observed among different methods can be attributed to distinct structural entropy, affirming the applicability of excess entropy scaling relations across all functionals. The correlation between D and η provides valuable insights for identifying the ideal temperature to accurately replicate liquid water's dynamic properties. Furthermore, our findings can validate the rationale behind employing artificially high temperatures in the simulation of water via AIMD. These outcomes not only pave the path toward designing better functionals for water but also underscore the significance of water's many-body characteristics.

en: The dynamic diversity and invariance of ab-initio water

aimd

display_name: aimd

density-functional-theory

display_name: density-functional-theory

diffusion

display_name: diffusion

dynamical-properties

display_name: dynamical-properties

machine-learning-potential

display_name: machine-learning-potential

water

display_name: water


en: Hopf et al. first reported the high-temperature 6π-electrocyclization of cis-hexa-1,3-diene-5-yne to benzene in 1969. Subsequent studies using this cyclization have been limited by its very high reaction barrier. Here, we show that the reaction barrier for two model systems, (E)-1,3,4,6-tetraphenyl-3-hexen-1,5-diyne (1a) and (E)-3,4-bis(4-iodophenyl)-1,6-diphenyl-3-hexen-1,5-diyne 1b, is decreased by nearly half on a Au(111) surface. In recent work, we have used scanning tunneling microscopy (STM) and non-contact atomic force microscopy (nc-AFM) to monitor the Hopf cyclization of enediynes 1a,b on Au(111). Enediyne 1a undergoes two sequential, quantitative Hopf cyclizations, first to naphthalene derivative 2, and finally to chrysene 3. Density functional theory (DFT) calculations reveal that a gold atom from the Au(111) surface is involved in all steps of this reaction, and that it is crucial to lowering the reaction barrier. Our findings have important implications for the synthesis of novel graphene nanoribbons. Ullman coupling of enediyne 1b at 20 ˚C on Au(111), followed by a series of Hopf cyclizations and aromatization reactions at higher temperatures, produces nanoribbons 12, and eventually 13 upon further heating. These results show for the first time that graphene nanoribbons can be synthesized on-surface using the Hopf cyclization mechanism. This record contains all simulation data that support our scientific work.

en: Dramatic acceleration of the Hopf cyclization on gold(111): from enediynes to unusual graphene nanoribbons

cscs

display_name: cscs

nc-afm

display_name: nc-afm

on-surface-synthesis

display_name: on-surface-synthesis

snsf

display_name: snsf

stm

display_name: stm


en: The use of perovskite oxides as bifunctional catalysts for oxygen electrocatalysis is a promising strategy for developing high-performance unified regenerative fuel cells (URFCs), thanks to their highly tunable structure. This work explores the exsolution of well-dispersed nanoparticles containing reduced Pt species from La0.6Sr0.4Fe0.95Pt0.05O3-δ (LSFPt) as an effective approach to design bifunctional catalysts for oxygen electrocatalysis. A 10 h reduction treatment at 500 °C in 5% H2/Ar promotes the exsolution of ~1.2 nm Pt-containing nanoparticles on the surface, increasing oxygen deficiency without compromising the perovskite structure. The resulting catalyst exhibits significantly improved activity for oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) in alkaline media, with over 2.5-fold performance improvement compared to the as-prepared LSFPt. Electrochemical impedance spectroscopy (EIS), combined with distribution of relaxation times (DRT) deconvolution analysis, revealed a notable decrease in medium-frequency resistance, indicating enhanced charge transfer at the electrode surface for OER and ORR. Post-mortem O K-edge spectra obtained by soft X-ray absorption spectroscopy in total electron yield mode further suggest an increased surface restructuring in the reduced LSFPt, attributed to the synergistic presence of surface defects and exsolved nanoparticles containing reduced Pt species. This one-step reduction protocol offers a promising strategy for designing efficient bifunctional electrocatalysts.

en: Harnessing bifunctional oxygen electrocatalysis: Exsolved Pt nanoparticles from La0.6Sr0.4Fe0.95Pt0.05O3-δ

bifunctional-electrocatalyst

display_name: bifunctional-electrocatalyst

distribution-of-relaxation-times-drt

display_name: distribution-of-relaxation-times-drt

oxygen-evolution-reaction-oer

display_name: oxygen-evolution-reaction-oer

oxygen-reduction-reaction-orr

display_name: oxygen-reduction-reaction-orr

perovskite

display_name: perovskite

pt-exsolution

display_name: pt-exsolution

unified-regenerative-fuel-cells

display_name: unified-regenerative-fuel-cells


en: Materials that efficiently promote the thermodynamically uphill water-splitting reaction under solar illumination are essential for generating carbon-free ("green") hydrogen. Mapping out the combinatorial space of potential photocatalysts for this reaction can be expedited using data-intensive materials exploration. The calculated band gaps and band alignments can serve as key indicators and metrics to computationally screen photoactive materials. Ternary main-group metal sulfides containing p- and s-block elements represent a promising, albeit underexplored, class of photocatalysts. Here, we computationally screen 86 candidate ternary main-group metal sulfides containing p- and s-block elements. By validating electronic structure predictions against experimental band gaps and band edges for synthetically accessible materials, we propose eight potential photocatalysts. Using computed Pourbaix diagrams, we further narrowed the candidate pool to four materials based on the predicted aqueous stability. We then synthesized and characterized these four materials and experimentally screened them for photoresponsiveness under photocatalytically relevant conditions. We also characterized their experimental band gaps and band edge positions and compared them with computational predictions. Based on the experimental screening protocols, we identify MgIn₂S₄ and BaSn₂S₅ as photoresponsive materials with sufficient aqueous stability to be considered in greater depth as potential photocatalysts for overall water-splitting. This record contains the computational predictions for the four candidates discussed in our manuscript.

en: Data-intensive exploration of the photoelectrochemical responses of main-group metal sulfides

photocatalysts

display_name: photocatalysts

sulfides

display_name: sulfides

water-splitting

display_name: water-splitting


en: This study employed density functional theory with doubly screened dielectric-dependent hybrid (DSH) functional to predict the band gaps of Pb- and Sn-based inorganic and hybrid 3D halide perovskites, as well as layered hybrid perovskites. The DSH functional employs material-dependent mixing parameters derived from macroscopic electronic dielectric constant, and accurately predicts band gaps for 3D perovskites only if structural local disorder is taken into account. For layered hybrid perovskites, we propose using the calculated dielectric constant of the respective 3D perovskites to define the DSH screening. This dataset contains input and output files of all DFT and DSH calculations applied to Pb- and Sn-based layered halide perovskites with various organic spacers and multilayered structures, such as BA series with n =1, 2, 3. The computational framework introduced here provides an efficient parameter-free ab initio methodology suitable for predicting the electronic properties of 3D, layered halide perovskites and their heterostructures, towards modelling materials for advanced optoelectronic devices.

en: Three-dimensional to layered halide perovskites: a parameter-free hybrid functional method for predicting electronic band gaps

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).

density-functional-theory

display_name: density-functional-theory

dielectric-dependent-hybrid-functional

display_name: dielectric-dependent-hybrid-functional

hybrid-perovskites

display_name: hybrid-perovskites

layered-halide-perovskite

display_name: layered-halide-perovskite


en:
A first-principles approach for calculating ion separation in solution through 2D membranes is proposed. Ionic energy profiles across the membrane are obtained first, where solvation effects are explicitly simulated by machine-learning molecular dynamics, electrostatic corrections are applied to remove finite-size capacitive effects, and a mean-field treatment of the electrochemical double layer charging is used. Entropic contributions are assessed analytically and through a thermodynamic integration scheme. Ionic separations are then inferred through a microkinetic model of the filtration process, accounting for steady-state charge separation effects across the membrane. The approach is applied to Li+, Na+, K+ sieving through a crown-ether functionalized graphene membrane, with a case study of the mechanisms for a highly selective and efficient extraction of lithium from aqueous solutions.
This record contains the MD trajectories used to generate the energy and free energy profiles of Fig. 4.

en: Ion sieving in 2D membranes from first principles

materialscloud

en: Materials Cloud

ion-sieving

display_name: ion-sieving

machine-learning

display_name: machine-learning

molecular-dynamics

display_name: molecular-dynamics


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

envi

en: Environment

phonon-phonon-interactions

display_name: phonon-phonon-interactions

phonon-scattering-rate

display_name: phonon-scattering-rate

thermal-transport

display_name: thermal-transport


en: Charge carrier mobilities are critical parameters in halide perovskite solar cells, governing their average carrier velocity under an applied electric field and overall efficiency. Recent advances in first-principles calculations of electron-phonon interactions and carrier mobilities have enabled predictive computations for perovskite solar cells. However, the flexible octahedral frameworks and cationic displacements in these materials challenge the harmonic approximation, leading to significant difficulties in accurately calculating transport properties. To address these issues, we combine temperature-dependent effective potentials with the ab initio Boltzmann transport equations to compute carrier mobilities in a representative lead-free perovskite, CsSnBr₃. At room temperature, the electron/hole Hall mobilities in CsSnBr₃ are 106/256 cm²/Vs when neglecting anharmonic effects and 59/145 cm²/Vs when included. This overestimation of the harmonic approximation arises from the neglect of scattering coming from soft modes. We provide a workflow for performing first-principles carrier mobility calculations in anharmonic systems, advancing the predictive modeling of perovskite solar cells.

en: Impact of anharmonicity on the carrier mobility of the Pb-free CsSnBr₃ perovskite

ab-initio

display_name: ab-initio

anharmonicity

display_name: anharmonicity

electron-phonon-coupling

display_name: electron-phonon-coupling

first-principles

display_name: first-principles

mobility

display_name: mobility


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

hole-mobility

display_name: hole-mobility

nitrides

display_name: nitrides


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.

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.

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: 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?

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).

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: Polyacene analogues, consisting of short acene segments separated by nonbenzenoid rings, offer intriguing electronic properties and magnetic interactions. Pentalene-bridged polyacenes (PPs), in particular, hold promise for enhancing the electrical conductivity and potential open-shell ground states. However, PPs have remained elusive in solution chemistry due to poor solubility and limited synthetic protocols. In a recent publication,  we report the on-surface synthesis of PPs through the annulation between ortho-xylene groups. Scanning tunneling microscopy and atomic force microscopy reveal that the reconstructed Au(110) surface significantly enhances the chemoselectivity of the annulation process. Scanning tunneling spectroscopy combined with density functional theory suggests that PP exhibits a narrow direct band gap, similar to long acenes. This work demonstrates the potential for band structure engineering in polyacene analogues by incorporating nonbenzenoid rings, paving the way to advancements in organic electronics and spintronics. This record contains computational data supporting the results discussed in the manuscript.

en: Enhancing chemoselectivity of on-surface reactions on reconstructed Au(110): the case of a pentalene-bridged polyacene analogue

materialscloud

en: Materials Cloud

annulation

display_name: annulation

dft

display_name: dft

hydrocarbons

display_name: hydrocarbons

on-surface-synthesis

display_name: on-surface-synthesis

scanning-tunneling-microscopy

display_name: scanning-tunneling-microscopy


en: Core-shell (CS) microgels–comprising a solid core chemically linked to a crosslinked polymer shell–are an important class of stimuli-responsive colloids widely employed for both fundamental and applied studies. Despite extensive experimental investigations, their numerical modeling remains underdeveloped; in particular, a detailed, temperature-resolved insight of their effective interactions is missing. While pairwise descriptions known for standard microgels are expected to be partially extensible to CS-microgels, the effect of the solid core and in turn, the extent and character of many-body contributions remain elusive. To clarify these open issues, this work introduces a computational method to generate realistic CS-microgels at different crosslinker concentrations, accurately reproducing the structure of experimental silica core–poly-N-isopropylacrylamide (pNIPAM) shell microgels at different temperatures across the Volume Phase Transition (VPT) and for different shell-to-core ratios. After validating the model, effective interactions between CS-microgels are calculated, extracting not only two-body interactions but also providing the first quantitative investigation of three-body effects in any microgel system. The present findings show that, albeit small, the latter contributions are non-negligible and exhibit an intriguing sign reversal: while being predominantly attractive at low temperatures, they become repulsive at high ones, nearly canceling out at the VPT. These results reveal a subtle interplay between microgel architecture, temperature and many-body correlations, with direct implications on the design of responsive soft materials and their mutual interactions.

en: Numerical investigation of realistic core-shell microgels: insights on two- and three-body effective interactions

envi

en: Environment

coarse-grained-models

display_name: coarse-grained-models

core-shell-microgels

display_name: core-shell-microgels

effective-interaction

display_name: effective-interaction

many-body-effects

display_name: many-body-effects

molecular-simulation

display_name: molecular-simulation


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:
Molecular dynamics (MD) provides insights into atomic-scale processes by integrating over time the equations that describe the motion of atoms under the action of interatomic forces. Machine learning models have substantially accelerated MD by providing inexpensive predictions of the forces, but they remain constrained to minuscule time integration steps, which are required by the fast time scale of atomic motion. In this work, we propose FlashMD, a method to predict the evolution of positions and momenta over strides that are between one and two orders of magnitude longer than typical MD time steps. We incorporate considerations on the mathematical and physical properties of Hamiltonian dynamics in the architecture, generalize the approach to allow the simulation of any thermodynamic ensemble, and carefully assess the possible failure modes of such a long-stride MD approach. We validate FlashMD's accuracy in reproducing equilibrium and time-dependent properties, using both system-specific and general-purpose models, extending the ability of MD simulation to reach the long time scales needed to model microscopic processes of high scientific and technological relevance.

This repository contains the scripts used for the training and analysis of the FlashMD models presented in the associated paper/preprint.

en: FlashMD: long-stride, universal prediction of molecular dynamics

atomistic-machine-learning

display_name: atomistic-machine-learning

long-stride-simulations

display_name: long-stride-simulations

ml-accerelated-simulations

display_name: ml-accerelated-simulations

molecular-dynamics

display_name: molecular-dynamics


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.

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: Hollow microgels are elastic polymer shells easily realizable in experiments. Recent works have shown the emergence of buckling events in dilute hollow microgels under the effect of an added osmotic pressure. Here, we perform large-scale simulations to show that these microgels at high enough packing fractions undergo spontaneous symmetry-breaking deformations ranging from single large dents to multiple indentations, even in the absence of any externally applied stress. This self-induced buckling phenomenon is thus solely driven by interparticle crowding. We construct a phase diagram inspired by vesicle shape theories, mapping local curvature metrics as a function of the reduced volume, to quantify these findings, and we also propose ways to observe the occurrence of buckling in experiments. The present results thus rationalize the deformations occurring in suspensions of micro- and nanoscale elastic shells, offering a synthetic analogue to biological ones and allowing direct control on buckling instabilities for potential applications. Beyond materials design, these insights may also help to describe shape regulation in natural systems such as cells and vesicles, where similar deformations are observed.

en: Self-induced buckling in hollow microgels

buckling-instability

display_name: buckling-instability

microgels

display_name: microgels

monomer-resolved-simulations

display_name: monomer-resolved-simulations


en:
The past few years have seen the development of ``universal'' machine-learning interatomic potentials (uMLIPs) capable of approximating the ground-state potential energy surface across a wide range of chemical structures and compositions with reasonable accuracy. While these models differ in the architecture and the dataset used, they share the ability to compress a staggering amount of chemical information into descriptive latent features. Herein, we systematically analyze what the different uMLIPs have learned by quantitatively assessing the relative information content of their latent features with feature reconstruction errors as metrics, and observing how the trends are affected by the choice of training set and training protocol. We find that the uMLIPs encode chemical space in significantly distinct ways, with substantial cross-model feature reconstruction errors. When variants of the same model architecture are considered, trends become dependent on the dataset, target, and training protocol of choice. We also observe that fine-tuning of a uMLIP retains a strong pre-training bias in the latent features. Finally, we discuss how atom-level features, which are directly output by MLIPs, can be compressed into global structure-level features via concatenation of progressive cumulants, each adding significantly new information about the variability across the atomic environments within a given system.

This repository contains the scripts to reproduce results presented in the associated paper/preprint.

en: Comparing the latent features of universal machine-learning interatomic potentials

feature-comparison

display_name: feature-comparison

interatomic-potentials

display_name: interatomic-potentials

machine-learning

display_name: machine-learning


en: Nanostructured hybrid films composed of tungsten oxide (WOx) nanoclusters and vertically aligned carbon nanotubes (CNTs) were synthesized through a combination of chemical vapor deposition and supersonic cluster beam deposition. The use of a cluster source enabled the direct fabrication of oxygen-deficient, nonstoichiometric WOx nanoclusters, which decorated the CNT sidewalls with a characteristic “beaded necklace-style” morphology. Electrical resistance measurements under ethanol exposure in ultrahigh vacuum revealed a distinct behavior consistent with n-type conduction, unlike the intrinsic p-type behavior of pristine CNTs and of WOx films. This inversion is linked to the appearance of an interfacial charge transfer from the oxygen vacancies in the defective WOx nanoclusters to the CNTs, which injects electrons into the CNT network and shifting its Fermi level, thereby inverting the conduction type. Notably, this n-type conduction response remained stable even after prolonged air exposure. These results propose a viable approach to achieving air-stable n-type doping in CNT-based nanostructures.

en: Stable n-type conduction in WOx-CNT hybrid films

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).

carbon-nanotubes

display_name: carbon-nanotubes

experimental

display_name: experimental

gas-sensing

display_name: gas-sensing

hybrid-nanostructures

display_name: hybrid-nanostructures

n-type-conductor

display_name: n-type-conductor

tungsten-oxide-nanoclusters

display_name: tungsten-oxide-nanoclusters


en: Topological effects arising from the Berry curvature lead to intriguing transport signatures in quantum materials. Two such phenomena are the chiral anomaly and nonlinear Hall effect (NLHE). A unified description of these transport regimes requires a quantitative treatment of both band topology and electron scattering. Here, we show accurate predictions of the magnetoresistance in topological semimetals and NLHE in noncentrosymmetric materials by solving the Boltzmann transport equation (BTE) with electron-phonon (e-ph) scattering and Berry curvature computed from first principles. We apply our method to study magnetotransport in a prototypical Weyl semimetal, TaAs, and the NLHE in strained monolayer WSe2, bilayer WTe2 and bulk BaMnSb2. In TaAs, we find a chiral contribution to the magnetoconductance which is positive and increases with magnetic field, consistent with experiments. We show that e-ph interactions can significantly modify the Berry curvature dipole and its dependence on temperature and Fermi level, highlighting the interplay of band topology and electronic interactions in nonlinear transport. The computed nonlinear Hall response in BaMnSb2 is in agreement with experiments. By adding the Berry curvature to first-principles transport calculations, our work advances the quantitative analysis of a wide range of linear and nonlinear transport phenomena in quantum materials.

en: Magnetotransport in topological materials and nonlinear Hall effect via first-principles electronic interactions and band topology

materialscloud

en: Materials Cloud

berry-curvature

display_name: berry-curvature

electron-phonon-coupling

display_name: electron-phonon-coupling

first-principles

display_name: first-principles

magnetotransport

display_name: magnetotransport

nonlinear-hall-effect

display_name: nonlinear-hall-effect

topological-materials

display_name: topological-materials


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

envi

en: Environment

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 use the self-consistent harmonic approximation (SSCHA) with machine learning interatomic potentials to calculate the effect of 18O substitution on the properties of quantum paraelectric SrTiO3 (STO). We find that calculations including both quantum and anharmonic effects are able to reproduce the experimentally observed isotope effect, in which the replacement of 16O by 18O induces the ferroelectric state, and we demonstrate that the ferroelectric phase transition in ST18O can be reproduced in a purely displacive description. We calculate the ferroelectric soft mode frequency as a function of volume, lattice parameters, and temperature for ST16O and ST18O and find that the phase space in which ST16O shows quantumparaelectric behavior, while ST18O becomes ferroelectric, is narrow. Our Letter shows that machine learning interatomic potentials enable temperature-dependent simulations that include quantum and anharmonic phonon effects and that quantitative prediction of the phase diagram in the case of STO is limited by the accuracy of the underlying electronic structure method.

This dataset contains the inputs/and outputs from the SSCHA calculations.

en: Machine-learning-enabled ab initio study of quantum phase transitions in SrTiO3

ferroelectric

display_name: ferroelectric

isotope-effect

display_name: isotope-effect

quantum-paraelectric

display_name: quantum-paraelectric


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 record contains the computational data associated with the manuscript “Distinct O2 activation regimes and an activation–removal trade-off at 3d-metal-doped MoS2 sulfur vacancies” by Park and Kim. The dataset includes optimized atomic structures, representative VASP input templates, and curated tabulated data supporting the reported adsorption energies, structural parameters, electronic descriptors, and kinetic benchmarks for Fe-, Co-, Ni-, and Cu-doped MoS2 sulfur vacancies. The data are intended to support reproducibility of the figures and tables in the manuscript and the Supporting Information. Detailed descriptions of the individual files and folders are provided in the accompanying README.txt file.

en: Computational dataset for distinct O2 activation regimes and an activation–removal trade-off at 3d-metal-doped MoS2 sulfur vacancies

cohp

display_name: cohp

density-functional-theory

display_name: density-functional-theory

electronic-structure-descriptors

display_name: electronic-structure-descriptors

oxygen-activation

display_name: oxygen-activation

single-atom-catalyst

display_name: single-atom-catalyst

strain-engineering

display_name: strain-engineering

sulfur-vacancy

display_name: sulfur-vacancy

transition-metal-doping

display_name: transition-metal-doping


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.

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

dft

display_name: dft

machine-learning

display_name: machine-learning

nanoclusters

display_name: nanoclusters


en: This dataset provides the computational data supporting the manuscript entitled "Molybdenum Oxidation State Governs Brønsted–Lewis Acid Synergy in Dimethyl Oxalate Transesterification" by Li et al., providing all computational data underlying the reported adsorption behaviors on MoO3(010) and MoO2(011) surfaces. It includes optimized bulk and surface structures, representative CP2K input/output files, and post-processed electron density data, enabling reproducibility of the adsorption energies and electron density difference maps for dimethyl oxalate (DMO) and ethanol. The calculations reveal that DMO adsorbs more strongly on MoO3(010) (−0.9 eV) than on MoO2(011) (−0.7 eV), reflecting more facile Lewis acid activation by the Mo6+-dominated surface. Electron density accumulates between the surface Mo and the carbonyl O atom, while the carbonyl C loses density, indicating polarization of the molecule upon adsorption. Ethanol adsorption shows even more pronounced differences: on MoO3(010), it interacts either with a surface Lewis acidic Mo atom or a Brønsted acidic Mo–OH site, both configurations exhibiting similar adsorption energies of approximately −1.1 eV. Adsorption on the Lewis acid site induces electron accumulation at the Mo–O bond and activation of the hydroxyl H, whereas adsorption on the Brønsted acid site increases the overall electronegativity of ethanol, enhancing its nucleophilicity. In contrast, ethanol binds weakly (−0.1 eV) to MoO2(011) via a hydrogen bond with a surface O atom, with negligible interaction with Mo sites. All data are organized in a comprehensive folder structure covering bulk crystal models, isolated molecules, surface optimizations, and adsorption energy evaluations, with hydroxylated and non-hydroxylated MoO3 surfaces included. Computational settings employ CP2K (GPW) with PBEsol for structural optimizations and BEEF-vdW for energy calculations, along with specified basis sets, k-point sampling, and slab models. The dataset enables verification of all figures and tables in the manuscript and facilitates detailed analysis of Brønsted–Lewis acid synergy in MoOx-catalyzed transesterification.

en: Data for the adsorption properties of dimethyl oxalate and ethanol on the MoO3(010) and MoO2(011) 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).

adsorption

display_name: adsorption

dimethyl-oxalate

display_name: dimethyl-oxalate

electron-density-difference

display_name: electron-density-difference

moox

display_name: moox


en:
Semilocal density functionals such as the Perdew-Burke-Ernzerhof (PBE) functional notoriously underestimate experimental band gaps. Hybrid functionals address this “band gap problem” by admixing a fraction of Fock exchange to semilocal exchange. The optimal mixing parameter depends on the specific material and can be identified as the inverse dielectric constant (dielectric-dependent hybrid functional, DDH). Here, we show that dielectric constants obtained using the r²SCAN meta-GGA functional are significantly more accurate than dielectric constants obtained using the semilocal PBE functional. We propose the DD-r²SCANH functional, a dielectric-dependent hybrid functional based on r²SCAN. DD-r²SCANH can outperform the standard PBE-based DDH in terms of band gaps and other electronic structure properties. Particularly impressive improvements are obtained for narrow-gap semiconductors such as Ge and InAs, where PBE wrongly predicts a metallic phase, but r²SCAN opens a band gap.

Here, we provide VASP input files for DD-r²SCANH, and further we provide the crystal structures used for our band gap benchmark in POSCAR format.

en: Dielectric-dependent hybrid functional from meta-GGA

materialscloud

en: Materials Cloud

density-functional-theory

display_name: density-functional-theory

electronic-bands

display_name: electronic-bands

electronic-structure

display_name: electronic-structure


en: Van der Waals (vdW) interactions play a crucial role in the formation of various systems. Two-dimensional (2D) metals have attracted considerable attention due to their unique properties, particularly in applications where vdW interactions play a significant role.  In particular, a graphene template facilitates the self-assembly of 2D metal nanosheets. A study of vdW interactions between copperene and graphene has been carried out. The behavior of the binding energy of copperene/graphene is studied within the framework of DFT-D3.Collection of data, input and output files. Calculations were performed using Quantum ESPRESSO.

en: Long-range van der Waals forces between graphene and copperene: first principles calculations

envi

en: Environment

input-files

display_name: input-files

output-files

display_name: output-files

quantum-espresso

display_name: quantum-espresso


en: Rutile Sn1−x Gex O2 alloys are promising materials for high-power electronic applications due to their dopability and tunable ultra-wide band gaps. We use first-principles density functional theory and statistical mechanics to investigate the crystallographic, electronic, and thermodynamic properties of rutile Sn1−x Gex O2 alloys. We predict that the lattice parameters follow Vegard’s law, while band gaps calculated with the hybrid HSE06 functional exhibit strong bowing, consistent with experiment. We also predict that the disordered phase has a large positive mixing enthalpy and a slight tendency for Ge–Sn clustering, indicated by weakly negative short-range order parameters. This large positive mixing enthalpy produces a miscibility gap with a critical temperature above 2300 K, implying that the high Ge and Sn solubilities observed in thin-film synthesis cannot be explained by the incoherent phase diagram alone. We demonstrate that coherency strain substantially alters phase stability. Calculations of the coherent spinodal show significant suppression of the miscibility gap, reducing the critical temperature to ≈ 900 K. These coherent phase boundaries could account for the experimentally observed high solubilities at typical growth temperatures. Our results indicate that coherency strain stabilizes these metastable alloys and enables bandgap engineering in this ultrawide-bandgap material system.

en: Thermodynamic and electronic properties of rutile Sn1−x Gex O2 alloys from first principles

band-gap

display_name: band-gap

classical-statistical-mechanics

display_name: classical-statistical-mechanics

thermodynamics-of-mixing

display_name: thermodynamics-of-mixing


en: Dynamical control of the optical nonlinear properties in solids – with light itself – will be essential for the development of ultrafast photonic technologies, including high-speed terahertz-rate data communication and advanced signal processing. Previously, methods for optically modulating nonlinear optical processes, such as second harmonic generation (SHG), have relied predominantly on non-resonant light-matter interaction or photo-generation of hot electrons in nanoscale materials. However, these approaches are typically constrained by limited interaction lengths and the initial frequency conversion is relatively weak under equilibrium conditions, making them impractical for devices that require high-contrast switching of strong signals. Here, modulation of a strong SHG signal in a bulk β-BaB2O4 (BBO) nonlinear optical crystal is achieved through resonant transient lattice deformation induced by intense terahertz (THz) pulses tuned to a specific infrared-active phonon mode. Selective lattice excitation results in an unprecedented ~30% modulation of the SHG in BBO. In contrast to past efforts employing non-resonant THz interaction, this effect cannot be explained by modulation of the nonlinear susceptibility – a 𝜒(3)-effect. But rather – through polarization-resolved measurements, ab initio calculations, and analytical modelling –the SHG modulation is found to be driven by THz-induced phonon dynamics that affect the nonlinear optical phase-matching conditions through a 𝜒(2) process. This resonant all-optical control mechanism points toward new optical control schemes, based on selected lattice degrees of freedom, to dynamically tune the overall nonlinear optical response in bulk materials. Such schemes may find practical applications in ultrafast optoelectronics and integrated photonics.

en: All-optical control of second-harmonic generation in β-BaB2O4 via coherent, terahertz-driven acentric lattice displacement

all-optical-control-in-bulk-crystals

display_name: all-optical-control-in-bulk-crystals

nonlinear-optical-phase-matching

display_name: nonlinear-optical-phase-matching

nonlinear-susceptibility

display_name: nonlinear-susceptibility

resonant-lattice-dynamics

display_name: resonant-lattice-dynamics

second-harmonic-generation

display_name: second-harmonic-generation

terahertz-phonon-excitation

display_name: terahertz-phonon-excitation


name: Stadt Winterthur, Stadtentwicklung der Stadt Winterthur

de:
Dieser Datensatz vergleicht die Angebotsmieten mit den Bestandesmieten in Winterthur. Die Statistiken wurden berechnet auf Stufe Stadtkreis und dem gesamten Stadtgebiet. Enthalten sind durchschnittliche, monatliche Mietpreise. Dabei wird zwischen der Anzahl der Zimmer unterschieden.

Die Daten stammen aus dem Wohnmonitor und geben einen Überblick über die Wohnsituation in Winterthur auf verschiedenen räumlichen Ebenen.
Weitere Informationen zur Datenquelle sowie zu den verwendeten Definitionen sind in der Ressource «Dokumentation Daten» beschrieben.

de: Angebots- und Bestandesmieten in Winterthur, pro Stadtkreis und Zimmerzahl

de: genossenschaftswohnungen wohnungsmieten mietpreise mietwohnungen zimmerzahl

stadt-winterthur

de: Die Stadt Winterthur als intelligente, vernetzte und sichere Stadt nutzt städtische Daten als Basis für effiziente und nutzerfreundliche Lösungen und stellt sie der Allgemeinheit unter Gewährleistung des Datenschutzes als 'Open Data' zur freien Wiederverwendung zur Verfügung. Die Publikation der OGD-Datensätze ist in Erarbeitung, das Angebot wird laufend ausgebaut.

de: Stadt Winterthur

political_level: commune

value: Stadt Winterthur - DCAT Harvester

soci

de: Bevölkerung und Gesellschaft

en: Population and society

fr: Population et société

it: Popolazione e società

regi

de: Regionen und Städte

en: Regions and cities

fr: Régions et villes

it: Regioni e città

de: Die Daten sind mit Quelle und Definition in der Ressource «Dokumentation Daten» vollständig beschrieben.

format: CSV

de: Dokumentation Daten

format: TXT

genossenschaftswohnungen

display_name: genossenschaftswohnungen

mietpreise

display_name: mietpreise

mietwohnungen

display_name: mietwohnungen

wohnungsmieten

display_name: wohnungsmieten

zimmerzahl

display_name: zimmerzahl


de:
Der Datensatz zeigt, wie sich der Wohnungsbestand in Winterthur zusammensetzt.
Er enthält Informationen zu Bauperioden, Wohnungsgrössen und zur Anzahl Zimmer und weist diese für Quartiere, Stadtkreise und für die gesamte Stadt aus.
Zudem wird unterschieden, ob sich die Wohnungen in Einfamilienhäusern oder in Mehrfamilienhäusern befinden.
Die Daten stammen aus dem Wohnmonitor und geben einen Überblick über die Wohnsituation in Winterthur auf verschiedenen räumlichen Ebenen.
Weitere Informationen zur Datenquelle sowie zu den verwendeten Definitionen sind in der Ressource «Dokumentation Daten» beschrieben.

de: Wohnungsbestand in Winterthur nach Quartieren und Stadtkreisen

de: wohnflaeche wohnung wohnungen einfamilienhaus wohnungsbestand quartieranalyse zimmerzahl

einfamilienhaus

display_name: einfamilienhaus

quartieranalyse

display_name: quartieranalyse

wohnflaeche

display_name: wohnflaeche

wohnung

display_name: wohnung

wohnungen

display_name: wohnungen

wohnungsbestand

display_name: wohnungsbestand


de:
Der Datensatz zeigt die Preise für Wohnungen in Winterthur, wie sie auf Immobilienporalen ausgeschrieben wurden. Enthalten sind Wohnungen zur Miete als auch zum Kauf, aggregiert bis auf Stufe Stadtkreis. Zudem wird unterschieden zwischen neuwertigen Wohnungen und dem Altbestand an Wohnungen.

Die Daten stammen aus dem Wohnmonitor und geben einen Überblick über die Wohnsituation in Winterthur auf verschiedenen räumlichen Ebenen.
Weitere Informationen zur Datenquelle sowie zu den verwendeten Definitionen sind in der Ressource «Dokumentation Daten» beschrieben.

de: Mieten und Kaufpreise in Wohnungsinseraten in Winterthur nach Stadtkreisen

de: quartieranalyse immobilienpreise mietpreise mietwohnungen preise preisentwicklung wohnbevoelkerung wohneigentum

immobilienpreise

display_name: immobilienpreise

preise

display_name: preise

preisentwicklung

display_name: preisentwicklung

wohnbevoelkerung

display_name: wohnbevoelkerung

wohneigentum

display_name: wohneigentum


de:
Der Datensatz zeigt, wie sich der Wohnungsbestand in Winterthur entwickelt hat.
Er enthält Informationen zu Neubau, Abbruch und den Saldo des Wohnbaus.
Die Wohnungen werden zudem nach Erstellungsart, der Fläche und der Anzahl Zimmer unterschieden.
Die Informationen sind verfügbar für Quartiere, Stadtkreise und der gesamten Stadt Winterthur.
Die Daten stammen aus dem Wohnmonitor und geben einen Überblick über die Wohnsituation in Winterthur auf verschiedenen räumlichen Ebenen.
Weitere Informationen zur Datenquelle sowie zu den verwendeten Definitionen sind in der Ressource «Dokumentation Daten» beschrieben.

de: Wohnbaubilanz in Winterthur nach Quartieren und Stadtkreisen

de: wohngebaeude quartieranalyse umbau wohnungsbau bautaetigkeit wohnbautaetigkeit

bautaetigkeit

display_name: bautaetigkeit

umbau

display_name: umbau

wohnbautaetigkeit

display_name: wohnbautaetigkeit

wohngebaeude

display_name: wohngebaeude

wohnungsbau

display_name: wohnungsbau


de:
Der Datensatz zeigt die durchschnittliche Wohnfläche pro Person in Winterthur.
Es wird unterschieden nach dem Haushaltstyp und der Lebensphase, in der sich der Haushalt befindet.
Zudem wird die Wohnfläche für neu gebaute Wohnungen und Wohnungen im Altbestand ausgewiesen.
Die Informationen sind verfügbar für Quartiere, Stadtkreise und der gesamten Stadt Winterthur.
Die Daten stammen aus dem Wohnmonitor und geben einen Überblick über die Wohnsituation in Winterthur auf verschiedenen räumlichen Ebenen.
Weitere Informationen zur Datenquelle sowie zu den verwendeten Definitionen sind in der Ressource «Dokumentation Daten» beschrieben.

de: Wohnfläche pro Haushalt in Winterthur nach Quartieren und Stadtkreisen

de: wohnflaeche quartieranalyse haushalte haushaltsgroesse flaeche

de: Die Datenreihe des Wohnmonitors gibt einen Überblick zum Wohnen in Winterthur auf Stufe Quartier, Stadtkreis und der gesamten Gemeinde. Die Daten sind mit Quelle und Definition in der Ressource «Dokumentation Daten» vollständig beschrieben.

flaeche

display_name: flaeche

haushalte

display_name: haushalte

haushaltsgroesse

display_name: haushaltsgroesse


de:
Der Datensatz zeigt die Anzahl der Haushalte von Winterthur, neuzugezogen und alteingesessen.
Es wird zudem unterschieden nach Haushaltstyp und der Lebensphase, in der sich der Haushalt befindet.
Die Informationen sind verfügbar für Quartiere, Stadtkreise und der gesamten Stadt Winterthur.
Die Daten stammen aus dem Wohnmonitor und geben einen Überblick über die Wohnsituation in Winterthur auf verschiedenen räumlichen Ebenen.
Weitere Informationen zur Datenquelle sowie zu den verwendeten Definitionen sind in der Ressource «Dokumentation Daten» beschrieben.

de: Haushaltsstruktur in Winterthur nach Quartieren und Stadtkreisen

de: quartieranalyse haushalte haushaltsgroesse haushaltsstruktur haushaltstypen bevoelkerung

stadt-winterthur

de: Die Stadt Winterthur als intelligente, vernetzte und sichere Stadt nutzt städtische Daten als Basis für effiziente und nutzerfreundliche Lösungen und stellt sie der Allgemeinheit unter Gewährleistung des Datenschutzes als 'Open Data' zur freien Wiederverwendung zur Verfügung. Die Publikation der OGD-Datensätze ist in Erarbeitung, das Angebot wird laufend ausgebaut.

de: Stadt Winterthur

soci

de: Bevölkerung und Gesellschaft

bevoelkerung

display_name: bevoelkerung

haushaltsstruktur

display_name: haushaltsstruktur

haushaltstypen

display_name: haushaltstypen

quartieranalyse

display_name: quartieranalyse


de:
Der Datensatz zeigt die Wohnsituation der Haushalte von Winterthur.
Es wird unterschieden nach Haushaltstyp und der Lebensphase, in der sich der Haushalt befindet.
Zudem werden die Werte gruppiert nach Bauperiode, Gebäudetyp und der Belegungsdichte der Haushalte.
Die Informationen sind verfügbar für Quartiere, Stadtkreise und der gesamten Stadt Winterthur.
Die Daten stammen aus dem Wohnmonitor und geben einen Überblick über die Wohnsituation in Winterthur auf verschiedenen räumlichen Ebenen.
Weitere Informationen zur Datenquelle sowie zu den verwendeten Definitionen sind in der Ressource «Dokumentation Daten» beschrieben.

de: Wohnsituation der Haushalte in Winterthur nach Quartieren und Stadtkreisen

de: quartieranalyse haushalte haushaltsgroesse haushaltsstruktur haushaltstypen

regi

de: Regionen und Städte

de: Dokumentation Daten


de:
Der Datensatz zeigt das steuerbare Einkommen und Vermögen der Wohnbevölkerung von Winterthur.
Einkommen und Vermögen werden zudem nach Haushaltstyp unterschieden.
Dabei werden die Werte in Perzentile angegeben, sowohl pro Haushalt als auch pro Äquivalenzperson.
Die Informationen sind verfügbar für Quartiere, Stadtkreise und der gesamten Stadt Winterthur.
Die Daten stammen aus dem Wohnmonitor und geben einen Überblick über die Wohnsituation in Winterthur auf verschiedenen räumlichen Ebenen.
Weitere Informationen zur Datenquelle sowie zu den verwendeten Definitionen sind in der Ressource «Dokumentation Daten» beschrieben.

de: Steuerbares Einkommen und Vermögen in Winterthur nach Quartieren und Stadtkreisen

de: gemeindesteuern vermoegen einkommen haushaltsgroesse haushaltsstruktur haushaltstypen steuern steuerpflichtige

econ

de: Wirtschaft und Finanzen

en: Economy and finance

fr: Économie et finances

it: Economia e finanze

de: Die Daten sind mit Quelle und Definition in der Ressource «Dokumentation Daten» vollständig beschrieben.

einkommen

display_name: einkommen

gemeindesteuern

display_name: gemeindesteuern

steuern

display_name: steuern

steuerpflichtige

display_name: steuerpflichtige

vermoegen

display_name: vermoegen


de:
Der Datensatz zeigt die Bevölkerungsbewegungen in Winterthur.
Er enthält Informationen zu Zuzug, Wegzug, Umzug und den Wanderungssaldo.
Zudem wird unterschieden nach Altersklasse und dem Zu- oder Wegzugsort.
Die Informationen sind verfügbar für Quartiere, Stadtkreise und der gesamten Stadt Winterthur.
Die Daten stammen aus dem Wohnmonitor und geben einen Überblick über die Wohnsituation in Winterthur auf verschiedenen räumlichen Ebenen.
Weitere Informationen zur Datenquelle sowie zu den verwendeten Definitionen sind in der Ressource «Dokumentation Daten» beschrieben.

de: Wanderungssaldo in Winterthur nach Quartieren und Stadtkreisen

de: wanderungsbewegungen wanderungsbilanz abwanderung quartieranalyse wegwanderung zuwanderung

abwanderung

display_name: abwanderung

wanderungsbewegungen

display_name: wanderungsbewegungen

wanderungsbilanz

display_name: wanderungsbilanz

wegwanderung

display_name: wegwanderung

zuwanderung

display_name: zuwanderung


de: Anzahl der Besuche pro Bibliothek, Museum und Theater in Winterthur. Winterthur bietet eine Vielzahl an kulturellen Einrichtungen und Veranstaltungen. Die hier aufgeführten Besuche sind eine enge Auswahl und sollen in Zukunft um weitere Einrichtungen und Veranstaltungen ergänzt werden.

de: Besuche kultureller Einrichtungen in Winterthur

de: theater museen bibliotheken

educ

de: Bildung, Kultur und Sport

en: Education, culture and sport

fr: Éducation, culture et sport

it: Istruzione, cultura e sport

de: Die Indikatoren sind mit Quelle und Definition in der Ressource «Dokumentation Daten» vollständig beschrieben.

media_type: text/csv

media_type: text/plain

bibliotheken

display_name: bibliotheken

museen

display_name: museen

theater

display_name: theater


feuerwehr-einsatze-in-winterthur

de: Schutz & Intervention Winterthur veröffentlicht seit 2019 sämtliche Feuerwehr-Einsätze auf der städtischen Website. Die Mehrheit der Einsätze finden auf städtischem Gebiet statt. Wird die Feuerwehr von Schutz & Intervention Winterthur zur Unterstützung in umliegende Gemeinden gerufen, sind diese Einsätze ebenfalls im API erfasst. Die Rohdaten sind als API verfügbar und können sowohl als JSON als auch als CSV bezogen werden. In den Rohdaten enthalten sind Angaben wie das Einsatzdatum, der Zeitpunkt des Alarms, die Dauer des Einsatzes, ein Titel, die verwendeten Fahrzeuge sowie die Anzahl der involvierten Personen der Feuerwehr und des Zivilschutzes. Die Einsätze werden regelmässig (meist täglich) nachgeführt.

de: Feuerwehr-Einsätze in Winterthur

de: feuerwehr rettung sicherheit

stadt-winterthur

de: Die Stadt Winterthur als intelligente, vernetzte und sichere Stadt nutzt städtische Daten als Basis für effiziente und nutzerfreundliche Lösungen und stellt sie der Allgemeinheit unter Gewährleistung des Datenschutzes als 'Open Data' zur freien Wiederverwendung zur Verfügung. Die Publikation der OGD-Datensätze ist in Erarbeitung, das Angebot wird laufend ausgebaut.

de: Stadt Winterthur

de: API-Dokumentation Feuerwehr-Einsätze

en: API-Dokumentation Feuerwehr-Einsätze

fr: API-Dokumentation Feuerwehr-Einsätze

it: API-Dokumentation Feuerwehr-Einsätze

title_for_slug: feuerwehr-einsatze-in-winterthur

just

de: Justiz, Rechtssystem und öffentliche Sicherheit

en: Justice, legal system and public safety

fr: Justice, système juridique et sécurité publique

it: Giustizia, sistema giuridico e sicurezza pubblica

de: Dieser Endpoint liefert die Einsätze der Feuerwehr Winterthur im JSON-Format. Die Dokumentation zum API ist im Datensatz verlinkt unter "API-Dokumentation Feuerwehr-Einsätze".

de: Feuerwehr-Einsätze Winterthur (API JSON)

format: JSON

media_type: application/json

de: Dieser Endpoint liefert die Einsätze der Feuerwehr Winterthur im CSV-Format. Die Dokumentation zum API ist im Datensatz verlinkt unter "API-Dokumentation Feuerwehr-Einsätze".

de: Feuerwehr-Einsätze Winterthur (API CSV)

feuerwehr

display_name: feuerwehr

rettung

display_name: rettung

sicherheit

display_name: sicherheit


de:
Der Datensatz zeigt Kennzahlen zur Wirtschaft in Winterthur. Enthalten sind Angaben zu Unternehmen, Betrieben, Beschäftigten und Vollzeitäquivalenten. Die Daten sind nach Quartier, Stadtkreis und für die ganze Stadt Winterthur verfügbar. Sie zeigen, wie sich die Wirtschaft in den verschiedenen Stadtgebieten entwickelt.
Die Datenreihe der Quartierspiegel gibt einen Überblick über wichtige Indikatoren zu Winterthur auf Stufe Quartier, Stadtkreis und der ganzen Gemeinde. Weitere Indikatoren werden später als weitere Spalten hinzugefügt. Die Indikatoren sind mit Quelle und Definition in der Ressource «Dokumentation Daten» vollständig beschrieben.

de: Wirtschaft in Winterthur nach Quartieren und Stadtkreisen

de: betriebe beschaeftigte unternehmen

econ

de: Wirtschaft und Finanzen

de: Dokumentation Daten

beschaeftigte

display_name: beschaeftigte

betriebe

display_name: betriebe

unternehmen

display_name: unternehmen


de:
Der Datensatz zeigt Kennzahlen zum Wohnen in Winterthur ab 2015. Enthalten sind Angaben zur Anzahl Wohnungen, zur Wohnfläche pro Person und zur durchschnittlichen Haushaltsgrösse. Die Daten sind nach Quartier, Stadtkreis und für die ganze Stadt Winterthur verfügbar. Sie zeigen, wie sich die Wohnsituation in den verschiedenen Stadtgebieten entwickelt.
Die Datenreihe der Quartierspiegel gibt einen Überblick über wichtige Indikatoren zu Winterthur auf Stufe Quartier, Stadtkreis und der ganzen Gemeinde. Weitere Indikatoren werden später als weitere Spalten hinzugefügt. Die Indikatoren sind mit Quelle und Definition in der Ressource «Dokumentation Daten» vollständig beschrieben.

de: Wohnen in Winterthur nach Quartieren und Stadtkreisen

de: wohnflaeche wohnung wohnungen wohnungsbestand haushaltsgroesse

soci

de: Bevölkerung und Gesellschaft

haushaltsgroesse

display_name: haushaltsgroesse

wohnflaeche

display_name: wohnflaeche

wohnung

display_name: wohnung

wohnungen

display_name: wohnungen

wohnungsbestand

display_name: wohnungsbestand


bevolkerungsbewegungen-in-winterthur

de:
Der Datensatz zeigt die Bevölkerungsbewegungen in der Stadt Winterthur pro Jahr. Enthalten sind Angaben zum Bestand der Bevölkerung, Zuzügen, Wegzügen, Umzügen, Geburten und Todesfällen. Die Daten zeigen, wie sich die Bevölkerung in Winterthur verändert. Die Angaben stammen aus der Einwohnerkontrolle.
Weitere Informationen zur Datenquelle sowie zu den verwendeten Definitionen sind in der Ressource «Dokumentation Daten» beschrieben.

de: Bevölkerungsbewegungen in Winterthur

de: wanderungsbewegungen wanderungsbilanz wegzuege geburten todesfaelle zuzuege

stadt-winterthur

de: Die Stadt Winterthur als intelligente, vernetzte und sichere Stadt nutzt städtische Daten als Basis für effiziente und nutzerfreundliche Lösungen und stellt sie der Allgemeinheit unter Gewährleistung des Datenschutzes als 'Open Data' zur freien Wiederverwendung zur Verfügung. Die Publikation der OGD-Datensätze ist in Erarbeitung, das Angebot wird laufend ausgebaut.

title_for_slug: bevolkerungsbewegungen-in-winterthur

de: Eine vollständige Dokumentation ist in der Ressource "Dokumentation Daten" zu finden.

de: Bevölkerungsbewegungen Winterthur nach Jahr

geburten

display_name: geburten

todesfaelle

display_name: todesfaelle

wanderungsbewegungen

display_name: wanderungsbewegungen

wanderungsbilanz

display_name: wanderungsbilanz

wegzuege

display_name: wegzuege

zuzuege

display_name: zuzuege


de:
Der Datensatz zeigt Kennzahlen zur Bevölkerung in Winterthur ab 2014. Enthalten sind Angaben zur Anzahl Personen, zum Durchschnittsalter und zur Anzahl unterschiedlicher Nationalitäten. Die Daten sind nach Quartier, Stadtkreis und für die ganze Stadt Winterthur verfügbar. Ab 2023 liegen die Daten monatlich vor. Sie zeigen, wie sich die Bevölkerung in den verschiedenen Stadtgebieten entwickelt.
Die Datenreihe der Quartierspiegel gibt einen Überblick über wichtige Indikatoren zu Winterthur auf Stufe Quartier, Stadtkreis und der ganzen Gemeinde. Weitere Indikatoren werden später als weitere Spalten hinzugefügt. Die Indikatoren sind mit Quelle und Definition in der Ressource «Dokumentation Daten» vollständig beschrieben.

de: Bevölkerung von Winterthur nach Quartieren und Stadtkreisen

de: quartieranalyse bevoelkerung alter gemeinden nationalitaet

stadt-winterthur

de: Stadt Winterthur

alter

display_name: alter

bevoelkerung

display_name: bevoelkerung

gemeinden

display_name: gemeinden

nationalitaet

display_name: nationalitaet

quartieranalyse

display_name: quartieranalyse


de:
Der Datensatz zeigt die wirtschaftliche Wohnbevölkerung der Stadt Winterthur ab 2014. Enthalten sind Angaben zur Anzahl Personen nach Nationalität, Geschlecht und Altersklasse. Die Nationalität unterscheidet zwischen Schweizer Staatsangehörigen und ausländischen Staatsangehörigen. Die Altersklassen sind in 5-Jahres-Gruppen eingeteilt. Die Daten zeigen, wie sich die Zusammensetzung der Bevölkerung in Winterthur entwickelt.
Weitere Informationen zur Datenquelle sowie zu den verwendeten Definitionen sind in der Ressource «Dokumentation Daten» beschrieben.

de: Bevölkerung der Stadt Winterthur, nach Heimat, Geschlecht und Altersklasse

de: amtlichesgeschlecht bevoelkerung altersgruppen gemeinden nationalitaet

de: Bevölkerung, nach Heimat, Geschlecht und Alter

altersgruppen

display_name: altersgruppen

amtlichesgeschlecht

display_name: amtlichesgeschlecht