cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.24435/materialscloud:sr-bh
title: Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2-Water Interface

description: We investigate the solvation effect of water on the overpotentials of the oxygen evolution reaction on rutile TiO2 by applying the thermodynamic integration method on atomistic model interfaces with and without the water molecules. We compare the results at the vacuum interface with the commonly used computational hydrogen electrode method, finding overall good agreement. The effect of the solvent is found to be twofold. First, the explicit treatment of the solvent can lead to equilibrium configurations differing from the relaxed structures without solvent. Second, the overpotentials can be affected by up to 0.5 eV. The energetics are subject to electrostatic effects at the interface rather than to modifications in the hydrogen bond network. These results provide a promising perspective for treating the solvent with implicit models.
DOI: 10.24435/materialscloud:2019.0039/v1
title: Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals

description: We describe a nonempirical procedure for achieving accurate band gaps of extended systems through the insertion of suitably defined potential probes. By enforcing Koopmans' condition on the resulting localized electronic states, we determine the optimal fraction of Fock exchange to be used in the adopted hybrid functional. As potential probes, we consider point defects, the hydrogen interstitial, and various adjustable potentials that allow us to vary the energy level of the localized state in the band gap. By monitoring the delocalized screening charge, we achieve a measure of the degree of hybridization with the band states, which can be used to improve the band-gap estimate. Application of this methodology to AlP, C, and MgO yields band gaps differing by less than 0.2 eV from experiment.
DOI: 10.24435/materialscloud:wf-eh
title: Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals

description: We describe a nonempirical procedure for achieving accurate band gaps of extended systems through the insertion of suitably defined potential probes. By enforcing Koopmans' condition on the resulting localized electronic states, we determine the optimal fraction of Fock exchange to be used in the adopted hybrid functional. As potential probes, we consider point defects, the hydrogen interstitial, and various adjustable potentials that allow us to vary the energy level of the localized state in the band gap. By monitoring the delocalized screening charge, we achieve a measure of the degree of hybridization with the band states, which can be used to improve the band-gap estimate. Application of this methodology to AlP, C, and MgO yields band gaps differing by less than 0.2 eV from experiment.
DOI: 10.24435/materialscloud:2019.0075/v1
title: Valley-Engineering Mobilities in Two-Dimensional Materials

description: Two-dimensional materials are emerging as a promising platform for ultrathin channels in field-effect transistors. To this aim, novel high-mobility semiconductors need to be found or engineered. Although extrinsic mechanisms can in general be minimized by improving fabrication processes, the suppression of intrinsic scattering (driven, for example, by electron–phonon interactions) requires modification of the electronic or vibrational properties of the material. Because intervalley scattering critically affects mobilities, a powerful approach to enhance transport performance relies on engineering the valley structure. We show here the power of this strategy using uniaxial strain to lift degeneracies and suppress scattering into entire valleys, dramatically improving performance. This is shown in detail for arsenene, where a 2% strain stops scattering into four of the six valleys and leads to a 600% increase in mobility. The mechanism is general and can be applied to many other materials, including in particular the isostructural antimonene and blue phosphorene. In this entry we provide the AiiDA database with the calculation of the electron-phonon matrix elements for arsenene, both in the equilibrium and in the strained case, together with scripts to retrieve and plot them.
DOI: 10.24435/materialscloud:2019.0074/v1
title: Highly anisotropic interlayer magnetoresitance in ZrSiS nodal-line Dirac semimetal

description: In this work, we investigate the angle-dependent magnetoresistance (AMR) of the layered nodal-line Dirac semimetal ZrSiS for the in-plane and out-of-plane current directions. Combining the Fermi surfaces calculated from first principles with the Boltzmann's semiclassical transport theory, we reproduce all the prominent features of the unusual behavior of the in-plane and out-of-plane AMR.We can conclude that the dominant contribution the cusplike AMR lies in open orbits of the hole pocket and, in general, AMR is strongly influenced by charge compensation effect and the off-diagonal conductivity tensor elements, which give rise to peculiar butterfly-shaped AMR.
DOI: 10.24435/materialscloud:zd-g5
title: Highly anisotropic interlayer magnetoresitance in ZrSiS nodal-line Dirac semimetal

description: In this work, we investigate the angle-dependent magnetoresistance (AMR) of the layered nodal-line Dirac semimetal ZrSiS for the in-plane and out-of-plane current directions. Combining the Fermi surfaces calculated from first principles with the Boltzmann's semiclassical transport theory, we reproduce all the prominent features of the unusual behavior of the in-plane and out-of-plane AMR.We can conclude that the dominant contribution the cusplike AMR lies in open orbits of the hole pocket and, in general, AMR is strongly influenced by charge compensation effect and the off-diagonal conductivity tensor elements, which give rise to peculiar butterfly-shaped AMR.
DOI: 10.24435/materialscloud:2019.0075/v2
title: Valley-Engineering Mobilities in Two-Dimensional Materials

description: Two-dimensional materials are emerging as a promising platform for ultrathin channels in field-effect transistors. To this aim, novel high-mobility semiconductors need to be found or engineered. Although extrinsic mechanisms can in general be minimized by improving fabrication processes, the suppression of intrinsic scattering (driven, for example, by electron–phonon interactions) requires modification of the electronic or vibrational properties of the material. Because intervalley scattering critically affects mobilities, a powerful approach to enhance transport performance relies on engineering the valley structure. We show here the power of this strategy using uniaxial strain to lift degeneracies and suppress scattering into entire valleys, dramatically improving performance. This is shown in detail for arsenene, where a 2% strain stops scattering into four of the six valleys and leads to a 600% increase in mobility. The mechanism is general and can be applied to many other materials, including in particular the isostructural antimonene and blue phosphorene. In this entry we provide the AiiDA database with the calculation of the electron-phonon matrix elements for arsenene, both in the equilibrium and in the strained case, together with scripts to retrieve and plot them.
DOI: 10.24435/materialscloud:ry-w6
title: Valley-Engineering Mobilities in Two-Dimensional Materials

description: Two-dimensional materials are emerging as a promising platform for ultrathin channels in field-effect transistors. To this aim, novel high-mobility semiconductors need to be found or engineered. Although extrinsic mechanisms can in general be minimized by improving fabrication processes, the suppression of intrinsic scattering (driven, for example, by electron–phonon interactions) requires modification of the electronic or vibrational properties of the material. Because intervalley scattering critically affects mobilities, a powerful approach to enhance transport performance relies on engineering the valley structure. We show here the power of this strategy using uniaxial strain to lift degeneracies and suppress scattering into entire valleys, dramatically improving performance. This is shown in detail for arsenene, where a 2% strain stops scattering into four of the six valleys and leads to a 600% increase in mobility. The mechanism is general and can be applied to many other materials, including in particular the isostructural antimonene and blue phosphorene. In this entry we provide the AiiDA database with the calculation of the electron-phonon matrix elements for arsenene, both in the equilibrium and in the strained case, together with scripts to retrieve and plot them.
DOI: 10.24435/materialscloud:2019.0086/v1
title: Medium-range structure of vitreous SiO2

description: Using a density-functional framework, we investigate the vibrational spectra of vitreous SiO2 to determine to what extent these spectra provide information about the medium-range structure of the oxide network. We carry out a comparative study involving three model structures, which all feature a nondefective network of corner-sharing tetrahedra but differ through their Si-O-Si bond-angle distributions and ring statistics. We first address the results of typical diffraction probes. Fair agreement with experiment is achieved for the total neutron and total x-ray structure factors of all models, indicating limited sensitivity of these structure factors to the medium-range structure. The same consideration also applies to the Si-O and O-O partial structure factors. At variance, the Si-Si partial structure factor is found to be highly sensitive to the Si-O-Si bond-angle distribution. We then address typical vibrational spectra, such as the inelastic neutron spectrum, the infrared spectra, and the Raman spectra. Our study indicates that the considered experimental data are globally consistent with a medium-range structure characterized by an average Si-O-Si bond angle of 148° and with small-ring concentrations as derived from the intensities of the experimental Raman defect lines. To describe the infrared and Raman couplings, our work also introduces parametric models which reproduce well the spectra calculated from first principles.
DOI: 10.24435/materialscloud:9r-ak
title: Medium-range structure of vitreous SiO2

description: Using a density-functional framework, we investigate the vibrational spectra of vitreous SiO2 to determine to what extent these spectra provide information about the medium-range structure of the oxide network. We carry out a comparative study involving three model structures, which all feature a nondefective network of corner-sharing tetrahedra but differ through their Si-O-Si bond-angle distributions and ring statistics. We first address the results of typical diffraction probes. Fair agreement with experiment is achieved for the total neutron and total x-ray structure factors of all models, indicating limited sensitivity of these structure factors to the medium-range structure. The same consideration also applies to the Si-O and O-O partial structure factors. At variance, the Si-Si partial structure factor is found to be highly sensitive to the Si-O-Si bond-angle distribution. We then address typical vibrational spectra, such as the inelastic neutron spectrum, the infrared spectra, and the Raman spectra. Our study indicates that the considered experimental data are globally consistent with a medium-range structure characterized by an average Si-O-Si bond angle of 148° and with small-ring concentrations as derived from the intensities of the experimental Raman defect lines. To describe the infrared and Raman couplings, our work also introduces parametric models which reproduce well the spectra calculated from first principles.
DOI: 10.24435/materialscloud:2019.0076/v1
title: Transferable Machine-Learning Model of the Electron Density

description: The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered, symmetry-adapted framework to machine-learn the valence charge density based on a small number of reference calculations. The model is highly transferable, meaning it can be trained on electronic-structure data of small molecules and used to predict the charge density of larger compounds with low, linear-scaling cost. Applications are shown for various hydrocarbon molecules of increasing complexity and flexibility, and demonstrate the accuracy of the model when predicting the density on octane and octatetraene after training exclusively on butane and butadiene. This transferable, data-driven model can be used to interpret experiments, accelerate electronic structure calculations, and compute electrostatic interactions in molecules and condensed-phase systems.
DOI: 10.24435/materialscloud:2019.0091/v1
title: Observation of Weyl Nodes in Robust Type-II Weyl Semimetal WP2

description: Distinct to type-I Weyl semimetals (WSMs) that host quasiparticles described by the Weyl equation, the energy dispersion of quasiparticles in type-II WSMs violates Lorentz invariance and the Weyl cones in the momentum space are tilted. Since it was proposed that type-II Weyl fermions could emerge from WTe2, MoTe2, WP2 and MoP2 families of materials, a large number of experiments have been dedicated to unveiling the possible manifestation of type-II WSMs, e.g., surface-state Fermi arcs. However, the interpretations of the experimental results are very controversial. Here, using angle-resolved photoemission spectroscopy supported by the first-principles calculations, we probe the tilted Weyl cone bands in the bulk electronic structure of WP2 directly, which are at the origin of Fermi arcs at the surfaces and transport properties related to the chiral anomaly in type-II WSMs. Our results ascertain that, due to the spin-orbit coupling, the Weyl nodes originate from the splitting of fourfold degenerate band-crossing points with Chern numbers C=2 or  C=-2, which is unique among all the discovered WSMs. Our finding also provides a guiding line to observe the chiral anomaly that could manifest in novel transport properties. Input files for theoretical calculations and raw data from ARPES measurements are included in this record.
DOI: 10.24435/materialscloud:sw-je
title: Transferable Machine-Learning Model of the Electron Density

description: The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered, symmetry-adapted framework to machine-learn the valence charge density based on a small number of reference calculations. The model is highly transferable, meaning it can be trained on electronic-structure data of small molecules and used to predict the charge density of larger compounds with low, linear-scaling cost. Applications are shown for various hydrocarbon molecules of increasing complexity and flexibility, and demonstrate the accuracy of the model when predicting the density on octane and octatetraene after training exclusively on butane and butadiene. This transferable, data-driven model can be used to interpret experiments, accelerate electronic structure calculations, and compute electrostatic interactions in molecules and condensed-phase systems.
DOI: 10.24435/materialscloud:ad-ed
title: Observation of Weyl Nodes in Robust Type-II Weyl Semimetal WP2

description: Distinct to type-I Weyl semimetals (WSMs) that host quasiparticles described by the Weyl equation, the energy dispersion of quasiparticles in type-II WSMs violates Lorentz invariance and the Weyl cones in the momentum space are tilted. Since it was proposed that type-II Weyl fermions could emerge from WTe2, MoTe2, WP2 and MoP2 families of materials, a large number of experiments have been dedicated to unveiling the possible manifestation of type-II WSMs, e.g., surface-state Fermi arcs. However, the interpretations of the experimental results are very controversial. Here, using angle-resolved photoemission spectroscopy supported by the first-principles calculations, we probe the tilted Weyl cone bands in the bulk electronic structure of WP2 directly, which are at the origin of Fermi arcs at the surfaces and transport properties related to the chiral anomaly in type-II WSMs. Our results ascertain that, due to the spin-orbit coupling, the Weyl nodes originate from the splitting of fourfold degenerate band-crossing points with Chern numbers C=2 or  C=-2, which is unique among all the discovered WSMs. Our finding also provides a guiding line to observe the chiral anomaly that could manifest in novel transport properties. Input files for theoretical calculations and raw data from ARPES measurements are included in this record.
DOI: 10.24435/materialscloud:2019.0087/v1
title: Calculation of phase diagrams in the multithermal-multibaric ensemble

description: From the Ising model and the Lennard-Jones fluid to water and the iron-carbon system, phase diagrams are an indispensable tool to understand phase equilibria. Despite the effort of the simulation community, the calculation of a large portion of a phase diagram using computer simulation is still today a significant challenge. Here, we propose a method to calculate phase diagrams involving liquid and solid phases by the reversible transformation of the liquid and the solid. To this end, we introduce an order parameter that breaks the rotational symmetry and we leverage our recently introduced method to sample the multithermal-multibaric ensemble. In this way, in a single molecular dynamics simulation, we are able to compute the liquid-solid coexistence line for entire regions of the temperature and pressure phase diagram. We apply our approach to the bcc-liquid phase diagram of sodium and the fcc-bcc-liquid phase diagram of aluminum.

This repository contains the input files to reproduce the results of the paper mentioned above. The results are divided into two zip files Al.zip and Na.zip for simulations of aluminum and sodium, respectively. Inside each folder there is an example for the calculation of free energies at constant temperature and pressure, and the input files and results of the multithermal-multibaric simulations.
DOI: 10.24435/materialscloud:m9-d0
title: Calculation of phase diagrams in the multithermal-multibaric ensemble

description: From the Ising model and the Lennard-Jones fluid to water and the iron-carbon system, phase diagrams are an indispensable tool to understand phase equilibria. Despite the effort of the simulation community, the calculation of a large portion of a phase diagram using computer simulation is still today a significant challenge. Here, we propose a method to calculate phase diagrams involving liquid and solid phases by the reversible transformation of the liquid and the solid. To this end, we introduce an order parameter that breaks the rotational symmetry and we leverage our recently introduced method to sample the multithermal-multibaric ensemble. In this way, in a single molecular dynamics simulation, we are able to compute the liquid-solid coexistence line for entire regions of the temperature and pressure phase diagram. We apply our approach to the bcc-liquid phase diagram of sodium and the fcc-bcc-liquid phase diagram of aluminum.

This repository contains the input files to reproduce the results of the paper mentioned above. The results are divided into two zip files Al.zip and Na.zip for simulations of aluminum and sodium, respectively. Inside each folder there is an example for the calculation of free energies at constant temperature and pressure, and the input files and results of the multithermal-multibaric simulations.
DOI: 10.24435/materialscloud:2019.0078/v1
title: Graphene Nanoribbons Derived From Zigzag Edge-Encased Poly(para-2,9-dibenzo[bc,kl]coronenylene) Polymer Chains

description: In a recent work, we demonstrated the bottom-up on-surface synthesis of poly(para-dibenzo[bc,kl]-coronenylene) , a zigzag edge-encased analog of poly(para-phenylene), and its lateral fusion into zigzag edge-extended graphene nanoribbons.
The record contains data to reproduce the calculations that were performed at Empa to support the findings discussed in the manuscript.
DOI: 10.6084/m9.figshare.29390444.v1
title: Dataset 2025-06-24.xlsx

description: This dataset reports the response of soil properties (such as physicochemical properties, nutrients, SOC physical and chemical components) to 11 year simulated soil warming in different forests in China.
DOI: 10.24435/materialscloud:3g-rv
title: Graphene Nanoribbons Derived From Zigzag Edge-Encased Poly(para-2,9-dibenzo[bc,kl]coronenylene) Polymer Chains

description: In a recent work, we demonstrated the bottom-up on-surface synthesis of poly(para-dibenzo[bc,kl]-coronenylene) , a zigzag edge-encased analog of poly(para-phenylene), and its lateral fusion into zigzag edge-extended graphene nanoribbons.
The record contains data to reproduce the calculations that were performed at Empa to support the findings discussed in the manuscript.
DOI: 10.24435/materialscloud:2019.0079/v1
title: A New Kind of Atlas of Zeolite Building Blocks

description: We have analyzed structural motifs in the Deem database of hypothetical zeolites to investigate whether the structural diversity found in this database can be well-represented by classical descriptors, such as distances, angles, and ring sizes, or whether a more general representation of the atomic structure, furnished by the smooth overlap of atomic position (SOAP) method, is required to capture accurately structure–property relations. We assessed the quality of each descriptor by machine-learning the molar energy and volume for each hypothetical framework in the dataset. We have found that a SOAP representation with a cutoff length of 6 Å, which goes beyond near-neighbor tetrahedra, best describes the structural diversity in the Deem database by capturing relevant interatomic correlations. Kernel principal component analysis shows that SOAP maintains its superior performance even when reducing its dimensionality to those of the classical descriptors and that the first three kernel principal components capture the main variability in the dataset, allowing a 3D point cloud visualization of local environments in the Deem database. This "cloud atlas" of local environments was found to show good correlations with the contribution of a given motif to the density and stability of its parent framework. Local volume and energy maps constructed from the SOAP/machine learning analyses provide new images of zeolites that reveal smooth variations of local volumes and energies across a given framework and correlations between the contributions to volume and energy associated with each atom-centered environment.
DOI: 10.24435/materialscloud:2019.0080/v1
title: Spin fluctuation induced Weyl semimetal state in the paramagnetic phase of EuCd2As2

description: This record mainly upload all the raw experimental data related to the manuscript. Fig1 include the transport data, magnetotransport data, AHE data, ESR data, uSR data. These data related to the conclusion that spin fluctuation established in the paramagnetic phase. Fig2 contains in-plane and out-of-plane 3D photoemission spectra, and high resolution cuts on top and side surface. Fig3 contains band electronic structure along high symmetry lines with spin along all kinds of typical directions. Fig4 contains 3-D in-plane and out-of-plane Fermi surfaces on the 101 cleavage, high resolution cuts, STM/STS data. The proved the observation of Weyl points.