cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.24435/materialscloud:33-h8
title: Smart local orbitals for efficient calculations within density functional theory and beyond

description: The record contains data to support our research findings regarding the development of a novel method for deriving localized basis sets in the projector augmented wave formalism, allowing to obtain a reduced basis set of atomic orbitals through the subdiagonalization of each atomic block of the Hamiltonian. The resulting local orbitals (LOs) inherit the information of the local crystal field. In the LO basis, it becomes apparent that the Hamiltonian is nearly block-diagonal, and we demonstrate that it is possible to keep only a subset of relevant LOs that provide an accurate description of the physics around the Fermi level. This reduces to some extent the redundancy of the original basis set, and at the same time, it allows one to perform post-processing of DFT calculations, ranging from the interpretation of electron transport to extracting effective tight-binding Hamiltonians, very efficiently and without sacrificing the accuracy of the results.
DOI: 10.24435/materialscloud:gr-ff
title: Low-frequency dielectric response of tetragonal perovskite CH3NH3PbI3

description: The dielectric properties of tetragonal hybrid perovskite CH3NH3PbI3 are studied through molecular dynamics at a temperature of 300 K in the presence of a finite electric field. The high-frequency dielectric constant ε∞ is found to be 4.5 along the a axis and 4.7 along the c axis. The values of the respective static dielectric constants ε0 are 43 ± 1 and 53 ± 3, much larger than the value of ∼25 pertaining to the orthorhombic phase, in which the organic cations cannot rotate. At frequencies below 3 cm–1, we observe a significant increase in ε0 by ∼23 (a axis) and ∼30 (c axis) compared to a vibrational approach, which does not account for the reorientation of the molecular units. The decomposition shows that the reorientation of the organic cations accounts for an increase of only ∼10. An increase of similar size results from the displacement of the cations within the cages of the lattice. The dominant contribution is found to arise from lattice vibrations coupled to the motion of the organic cations.
DOI: 10.24435/materialscloud:th-ev
title: Smart local orbitals for efficient calculations within density functional theory and beyond

description: The record contains data to support our research findings regarding the development of a novel method for deriving localized basis sets in the projector augmented wave formalism, allowing to obtain a reduced basis set of atomic orbitals through the subdiagonalization of each atomic block of the Hamiltonian. The resulting local orbitals (LOs) inherit the information of the local crystal field. In the LO basis, it becomes apparent that the Hamiltonian is nearly block-diagonal, and we demonstrate that it is possible to keep only a subset of relevant LOs that provide an accurate description of the physics around the Fermi level. This reduces to some extent the redundancy of the original basis set, and at the same time, it allows one to perform post-processing of DFT calculations, ranging from the interpretation of electron transport to extracting effective tight-binding Hamiltonians, very efficiently and without sacrificing the accuracy of the results.
DOI: 10.24435/materialscloud:pw-se
title: Low-frequency dielectric response of tetragonal perovskite CH3NH3PbI3

description: The dielectric properties of tetragonal hybrid perovskite CH3NH3PbI3 are studied through molecular dynamics at a temperature of 300 K in the presence of a finite electric field. The high-frequency dielectric constant ε∞ is found to be 4.5 along the a axis and 4.7 along the c axis. The values of the respective static dielectric constants ε0 are 43 ± 1 and 53 ± 3, much larger than the value of ∼25 pertaining to the orthorhombic phase, in which the organic cations cannot rotate. At frequencies below 3 cm–1, we observe a significant increase in ε0 by ∼23 (a axis) and ∼30 (c axis) compared to a vibrational approach, which does not account for the reorientation of the molecular units. The decomposition shows that the reorientation of the organic cations accounts for an increase of only ∼10. An increase of similar size results from the displacement of the cations within the cages of the lattice. The dominant contribution is found to arise from lattice vibrations coupled to the motion of the organic cations.
DOI: 10.24435/materialscloud:xz-42
title: Chemistry of oxygen ionosorption on SnO2 surfaces

description: Ionosorbed oxygen is the key player in reactions on metal-oxide surfaces. This is particularly evident for chemiresistive gas sensors, which operate by modulating the conductivity of active materials through the formation/removal of surface O-related acceptors. Herein, we carried out a detailed study of various charged oxygen species on three naturally occurring surfaces of SnO2. We employed first-principles calculations and revealed that two types of surface acceptors can form spontaneously upon the adsorption of atmospheric oxygen: (i) superoxide O2 (in 1- charged state) on the (110) and the (101) surfaces and (ii) doubly ionized O (in 2- charged state) on the (100) facet, with the experimental evidence pointing to the latter as the source of sensing response. In this dataset, we present the optimized geometries (in CIF format) of different O and O_2 adsorption configurations in the most relevant charged states.
DOI: 10.24435/materialscloud:zv-bg
title: Chemistry of oxygen ionosorption on SnO2 surfaces

description: Ionosorbed oxygen is the key player in reactions on metal-oxide surfaces. This is particularly evident for chemiresistive gas sensors, which operate by modulating the conductivity of active materials through the formation/removal of surface O-related acceptors. Herein, we carried out a detailed study of various charged oxygen species on three naturally occurring surfaces of SnO2. We employed first-principles calculations and revealed that two types of surface acceptors can form spontaneously upon the adsorption of atmospheric oxygen: (i) superoxide O2 (in 1- charged state) on the (110) and the (101) surfaces and (ii) doubly ionized O (in 2- charged state) on the (100) facet, with the experimental evidence pointing to the latter as the source of sensing response. In this dataset, we present the optimized geometries (in CIF format) of different O and O_2 adsorption configurations in the most relevant charged states.
DOI: 10.24435/materialscloud:ec-57
title: Double-hybrid DFT functionals for the condensed phase: Gaussian and plane waves implementation and evaluation

description: Intermolecular interactions play an important role for the understanding of catalysis, biochemistry and pharmacy. Double-hybrid density functionals (DHDFs) combine the proper treatment of short-range interactions of common density functionals with the correct description of long-range interactions of wave-function correlation methods. Up to now, there are only a few benchmark studies available examining the performance of DHDFs in condensed phase. We studied the performance of a small but diverse selection of DHDFs implemented within Gaussian and plane waves formalism on cohesive energies of four representative dispersion interaction dominated crystal structures. We found that the PWRB95 and ωB97X-2 functionals provide an excellent description of long-ranged interactions in solids. In addition, we identified numerical issues due to the extreme grid dependence of the underlying density functional for PWRB95. The basis set superposition error (BSSE) and convergence with respect to the super cell size are discussed for two different large basis sets.

This record contains raw data (input files, output files, restart files) and changes to the LibXC 4.3.4 source code.
DOI: 10.24435/materialscloud:8m-sg
title: Double-hybrid DFT functionals for the condensed phase: Gaussian and plane waves implementation and evaluation

description: Intermolecular interactions play an important role for the understanding of catalysis, biochemistry and pharmacy. Double-hybrid density functionals (DHDFs) combine the proper treatment of short-range interactions of common density functionals with the correct description of long-range interactions of wave-function correlation methods. Up to now, there are only a few benchmark studies available examining the performance of DHDFs in condensed phase. We studied the performance of a small but diverse selection of DHDFs implemented within Gaussian and plane waves formalism on cohesive energies of four representative dispersion interaction dominated crystal structures. We found that the PWRB95 and ωB97X-2 functionals provide an excellent description of long-ranged interactions in solids. In addition, we identified numerical issues due to the extreme grid dependence of the underlying density functional for PWRB95. The basis set superposition error (BSSE) and convergence with respect to the super cell size are discussed for two different large basis sets.

This record contains raw data (input files, output files, restart files) and changes to the LibXC 4.3.4 source code.
DOI: 10.24435/materialscloud:52-2n
title: Ultrahigh drive current and large selectivity in GeS selector

description: Selector devices are indispensable components of large-scale nonvolatile memory and neuromorphic array systems. Besides the conventional silicon transistor, two-terminal ovonic threshold switching (OTS) devices with much higher scalability are currently the most industrially favored selector technology. Despite industrial confidence in OTS selectors, current devices rely heavily on intricate control of material stoichiometry and generally suffer from toxic and complex dopants to remedy the intrinsic demerits of the principal functioning materials. Here, we report on a selector with a large drive current density of 34 MA/cm2 and a ~106 high nonlinearity, realized in an environment-friendly and earth-abundant sulfide binary semiconductor, GeS. Both experiments and first-principles calculations have revealed Ge pyramid-dominated network and high density of near-valence band trap states in amorphous GeS. The high drive current capacity is associated with the strong Ge-S covalency and the high nonlinearity could arise from the synergy of the mid-gap traps assisted electronic transition and local Ge-Ge chain growth as well as locally enhanced bond alignment under high electric field. Besides the superior selector function, we have also demonstrated stochastic integrate-and-fire neuron behavior using GeS device, providing an intriguing opportunity for all-chalcogenide neuromorphic electronics.
The source data underlying Figs. 1c-e, Figs. 2a–e, and Figs. 3b, d, f are provided as a Source Data file.
DOI: 10.24435/materialscloud:sc-9m
title: Ultrahigh drive current and large selectivity in GeS selector

description: Selector devices are indispensable components of large-scale nonvolatile memory and neuromorphic array systems. Besides the conventional silicon transistor, two-terminal ovonic threshold switching (OTS) devices with much higher scalability are currently the most industrially favored selector technology. Despite industrial confidence in OTS selectors, current devices rely heavily on intricate control of material stoichiometry and generally suffer from toxic and complex dopants to remedy the intrinsic demerits of the principal functioning materials. Here, we report on a selector with a large drive current density of 34 MA/cm2 and a ~106 high nonlinearity, realized in an environment-friendly and earth-abundant sulfide binary semiconductor, GeS. Both experiments and first-principles calculations have revealed Ge pyramid-dominated network and high density of near-valence band trap states in amorphous GeS. The high drive current capacity is associated with the strong Ge-S covalency and the high nonlinearity could arise from the synergy of the mid-gap traps assisted electronic transition and local Ge-Ge chain growth as well as locally enhanced bond alignment under high electric field. Besides the superior selector function, we have also demonstrated stochastic integrate-and-fire neuron behavior using GeS device, providing an intriguing opportunity for all-chalcogenide neuromorphic electronics.
The source data underlying Figs. 1c-e, Figs. 2a–e, and Figs. 3b, d, f are provided as a Source Data file.
DOI: 10.24435/materialscloud:vp-wm
title: Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations

description: The self-consistent evaluation of Hubbard parameters using linear-response theory is crucial for quantitatively predictive calculations based on Hubbard-corrected density-functional theory. Here, we extend a recently-introduced approach based on density-functional perturbation theory (DFPT) for the calculation of the on-site Hubbard U to also compute the inter-site Hubbard V. DFPT allows to reduce significantly computational costs, improve numerical accuracy, and fully automate the calculation of the Hubbard parameters by recasting the linear response of a localized perturbation into an array of monochromatic perturbations that can be calculated in the primitive cell. In addition, here we generalize the entire formalism from norm-conserving to ultrasoft and projector-augmented wave formulations, and to metallic ground states. After benchmarking DFPT against the conventional real-space Hubbard linear response in a supercell, we demonstrate the effectiveness of the present extended Hubbard formulation in determining the equilibrium crystal structure of LiₓMnPO₄ (x=0,1) and the subtle energetics of Li intercalation.
DOI: 10.24435/materialscloud:8y-63
title: Ab initio modeling of thermal transport through van der Waals materials

description: An advanced modeling approach is presented to shed light on the thermal transport properties of van der Waals materials (vdWMs) composed of single-layer transition metal dichalcogenides (TMDs) stacked on top of each other with a total or partial overlap only in the middle region. It relies on the calculation of dynamical matrices from first principles and on their usage in a phonon quantum transport simulator. We observe that vibrations are transferred microscopically from one layer to the other along the overlap region which acts as a filter selecting out the states that can pass through it. Our work emphasizes the possibility of engineering heat flows at the nanoscale by carefully selecting the TMD monolayers that compose vdWMs.
DOI: 10.24435/materialscloud:na-8k
title: Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations

description: The self-consistent evaluation of Hubbard parameters using linear-response theory is crucial for quantitatively predictive calculations based on Hubbard-corrected density-functional theory. Here, we extend a recently-introduced approach based on density-functional perturbation theory (DFPT) for the calculation of the on-site Hubbard U to also compute the inter-site Hubbard V. DFPT allows to reduce significantly computational costs, improve numerical accuracy, and fully automate the calculation of the Hubbard parameters by recasting the linear response of a localized perturbation into an array of monochromatic perturbations that can be calculated in the primitive cell. In addition, here we generalize the entire formalism from norm-conserving to ultrasoft and projector-augmented wave formulations, and to metallic ground states. After benchmarking DFPT against the conventional real-space Hubbard linear response in a supercell, we demonstrate the effectiveness of the present extended Hubbard formulation in determining the equilibrium crystal structure of LiₓMnPO₄ (x=0,1) and the subtle energetics of Li intercalation.
DOI: 10.24435/materialscloud:q7-5d
title: Ab initio modeling of thermal transport through van der Waals materials

description: An advanced modeling approach is presented to shed light on the thermal transport properties of van der Waals materials (vdWMs) composed of single-layer transition metal dichalcogenides (TMDs) stacked on top of each other with a total or partial overlap only in the middle region. It relies on the calculation of dynamical matrices from first principles and on their usage in a phonon quantum transport simulator. We observe that vibrations are transferred microscopically from one layer to the other along the overlap region which acts as a filter selecting out the states that can pass through it. Our work emphasizes the possibility of engineering heat flows at the nanoscale by carefully selecting the TMD monolayers that compose vdWMs.
DOI: 10.24435/materialscloud:6c-my
title: Full daytime sub-ambient radiative cooling in commercial-like paints with high figure of merit

description: Radiative cooling is a passive cooling technology by reflecting sunlight and emitting radiation in the sky window. Although highly desired, full daytime sub-ambient radiative cooling in commercial-like single-layer particle-matrix paints is yet to be achieved. Here we demonstrate full daytime sub-ambient radiative cooling in CaCO3-acrylic paint by utilizing the large bandgap CaCO3 fillers, a high particle concentration of 60% and a broad size distribution. Our paint shows high solar reflectance of 95.5% and high normal emissivity of 0.94 in the sky window. Field tests show cooling power exceeding 37W/m2 and surface temperature more than 1.7˚C below ambient at noon. A figure of merit RC is proposed to compare the cooling performance independent of weather conditions. The standard RC of our paint is 0.49, among the best radiative cooling performance while offering unprecedented benefits of the convenient paint form, low cost, and the compatibility with commercial paint fabrication process.
DOI: 10.24435/materialscloud:vj-4t
title: Full daytime sub-ambient radiative cooling in commercial-like paints with high figure of merit

description: Radiative cooling is a passive cooling technology by reflecting sunlight and emitting radiation in the sky window. Although highly desired, full daytime sub-ambient radiative cooling in commercial-like single-layer particle-matrix paints is yet to be achieved. Here we demonstrate full daytime sub-ambient radiative cooling in CaCO3-acrylic paint by utilizing the large bandgap CaCO3 fillers, a high particle concentration of 60% and a broad size distribution. Our paint shows high solar reflectance of 95.5% and high normal emissivity of 0.94 in the sky window. Field tests show cooling power exceeding 37W/m2 and surface temperature more than 1.7˚C below ambient at noon. A figure of merit RC is proposed to compare the cooling performance independent of weather conditions. The standard RC of our paint is 0.49, among the best radiative cooling performance while offering unprecedented benefits of the convenient paint form, low cost, and the compatibility with commercial paint fabrication process.
DOI: 10.15468/dl.n8sw6z
title: Occurrence Download

description: A dataset containing 1251 species occurrences available in GBIF matching the query:
{
 "and" : [
 "DatasetKey is EOD – eBird Observation Dataset",
 "IucnRedListCategory is CR",
 "PublishingCountry is Hong Kong",
 "TaxonKey is Emberizidae",
 "Year 2015-2025"
 ]
}

 The dataset includes 1251 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0007140-250402121839773/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.7ncbwf
title: Occurrence Download

description: A dataset containing 221 species occurrences available in GBIF matching the query:
{
 "and" : [
 "DatasetKey is EOD – eBird Observation Dataset",
 "IucnRedListCategory is CR",
 "PublishingCountry is Hong Kong",
 "TaxonKey is Emberizidae",
 "Year 2004-2014"
 ]
}

 The dataset includes 221 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0007141-250402121839773/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.6084/m9.figshare.28248101
title: GloPPRUA-Global Harmonized Urban Definition

description: This data is the global urban boundary of 222 scenarios combined by different population data sets, population density and population size thresholds, and the GIS model builder for calculating these data. See the README file for details.Reference：Li, W., Zhang, Y., Li, M., & Long, Y. (2024). Rethinking the country-level percentage of population residing in urban area with a global harmonized urban definition. iScience, 27(6), 110125. https://doi.org/10.1016/j.isci.2024.110125.The UN (United Nations) collects global data on the country-level Percentage of Population Residing in Urban Area (PPRUA); however, variations in definitions of urban areas make these data incomparable across countries. This paper evaluates the numbers of national defined PPRUA within UN statistics, by comparing them with the numbers of PPRUA we estimated through global comparable definitions. Refer to the Degree of Urbanization framework from the UN, we propose 90 global harmonized methods to estimating PPRUA by combining different configurations of three global population datasets, six urban total population thresholds, and five urban population density thresholds. This approach demonstrated significant variations in country-level PPRUA estimations, with a wide 95% confidence interval (CI) range. When comparing the national defined PPRUA with the global harmonized estimations, we found that most lie between the upper 95% CI and the median of the estimations. This study highlights the need for globally harmonious PPRUA estimates, calling for a reassessment of datasets and thresholds in the future and investigating urbanization on a scale beyond the country level.<br>
DOI: 10.15468/dl.j3cp8t
title: Occurrence Download

description: A dataset containing 4227 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Orobanche crenata Forssk."
 ]
}

 The dataset includes 4227 records from 168 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0007143-250402121839773/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.586qrh
title: Occurrence Download

description: A dataset containing 2002 species occurrences available in GBIF matching the query:
{
 "and" : [
 "OccurrenceStatus is Present",
 "TaxonKey is Urania fulgens Walker, 1854"
 ]
}

 The dataset includes 2002 records from 38 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0007144-250402121839773/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ywyjep
title: Occurrence Download

description: A dataset containing 8883 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Erucastrum gallicum (Willd.) O.E.Schulz)",
 "BasisOfRecord is one of (Specimen, Human Observation, Observation, Living Specimen, Machine Observation, Literature Occurrence)",
 "Geometry POLYGON((-180 -90,180 -90,180 90,-180 90,-180 -90))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 1945"
 ]
}

 The dataset includes 8883 records from 282 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0007145-250402121839773/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.