cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.24435/materialscloud:rt-z2
title: 2D pentagonal-graphene and pentagonal-silicene sheets engineered for the detection of DNA nucleobases for genetic biomarker: A DFT study

description: The deposited structure models of DNA adsorbed on prisitne PG/p-Si and metal (Au/W) doped PG/p-Si sheets, have been subjected to first principles calculations  based on DFT (PBE+vdW). The calculated binding affinity on PG and p-Si surface by M062X/6-31G* level of theory and adsorption energies by DFT predicts that PG has higher sensitivity towards DNA nucleic bases compared to p-Si with evident changes in their band structure properties.
DOI: 10.24435/materialscloud:c8-gs
title: Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds

description: We perform a high-throughput computational search for novel phonon-mediated superconductors, starting from the Materials Cloud 3-dimensional database (MC3D) of experimentally known inorganic stoichiometric compounds. We first compute the Allen-Dynes critical temperature Tc for 4533 non-magnetic metals using a direct and progressively finer sampling of the electron-phonon couplings. For the candidates with the largest Tc, we use automated Wannierizations and electron-phonon interpolations to obtain a high-quality dataset for the most promising 240 dynamically stable structures, for which we calculate spectral functions, superconducting bandgaps, and isotropic Migdal-Eliashberg critical temperatures. For 110 of these, we also provide anisotropic Migdal-Eliashberg superconducting gaps and critical temperatures. The approach is remarkably successful in finding known superconductors, and we find 24 unknown ones with a predicted anisotropic Tc above 10 K. Among them, we identify a possible double gap superconductor (p-doped BaB2), a non-magnetic half-Heusler ZrRuSb, and the perovskite TaRu3C, all exhibiting significant Tc. Finally, we introduce a sensitivity analysis to estimate the robustness of the predictions.
DOI: 10.24435/materialscloud:b7-6k
title: High-throughput magnetic co-doping and design of exchange interactions in topological insulators

description: Using high-throughput automation of ab-initio impurity-embedding simulations we created a database of 3d and 4d transition metal defects embedded into the prototypical topological insulators (TIs) Bi₂Te₃ and Bi₂Se₃. We simulate both single impurities as well as impurity dimers at different impurity-impurity distances inside the topological insulator matrix. We extract changes to magnetic moments, analyze the polarizability of non-magnetic impurity atoms via nearby magnetic impurity atoms and calculate the exchange coupling constants for a Heisenberg Hamiltonian. 
We uncover chemical trends in the exchange coupling constants and discuss the impurities' potential with respect to magnetic order in the fields of quantum anomalous Hall insulators. In particular, we predict that co-doping of different magnetic dopants is a viable strategy to engineer the magnetic ground state in magnetic TIs.
DOI: 10.24435/materialscloud:42-ym
title: High-throughput magnetic co-doping and design of exchange interactions in topological insulators

description: Using high-throughput automation of ab-initio impurity-embedding simulations we created a database of 3d and 4d transition metal defects embedded into the prototypical topological insulators (TIs) Bi₂Te₃ and Bi₂Se₃. We simulate both single impurities as well as impurity dimers at different impurity-impurity distances inside the topological insulator matrix. We extract changes to magnetic moments, analyze the polarizability of non-magnetic impurity atoms via nearby magnetic impurity atoms and calculate the exchange coupling constants for a Heisenberg Hamiltonian. 
We uncover chemical trends in the exchange coupling constants and discuss the impurities' potential with respect to magnetic order in the fields of quantum anomalous Hall insulators. In particular, we predict that co-doping of different magnetic dopants is a viable strategy to engineer the magnetic ground state in magnetic TIs.
DOI: 10.24435/materialscloud:e8-fw
title: Chirality measures for nanostructures

description: We survey the different definitions of chirality and the methods that have been devised to compute chirality metrics, with emphasis on the methods that became prevalent in chemistry and materials science, the Hausdorff Chirality Measure (HCM) and the Osipov-Pickup-Dunmur (OPD) index. We also discuss the recently introduced Graph Theoretical Chirality (GTC) index, which is expected to become an alternative to the OPD index. We demonstrate how these different approaches can be applied to systems ranging from a few nanometers to micrometers and above, as long as structural information is available from either computer simulations or experimental data. These recent breakthroughs in the calculation of chirality metrics should pave the way to deepen our understanding of how primary chiral information is translated into secondary chiral properties and how these lead to applications, providing the basis for a theory of chiral nanomaterials.
DOI: 10.24435/materialscloud:1g-w5
title: SPAᴴM(a,b): encoding the density information from guess Hamiltonian in quantum machine learning representations

description: Recently, we introduced a class of molecular representations for kernel-based regression methods — the spectrum of approximated Hamiltonian matrices (SPAᴴM) — that takes advantage of lightweight one-electron Hamiltonians traditionally used as an SCF initial guess. The original SPAᴴM variant is built from occupied-orbital energies (\ie, eigenvalues) and naturally contains all the information about nuclear charges, atomic positions, and symmetry requirements. Its advantages were demonstrated on datasets featuring a wide variation of charge and spin, for which traditional structure-based representations commonly fail. SPAᴴM(a,b), as introduced here, expands eigenvalue SPAᴴM into local and transferable representations. It relies upon one-electron density matrices to build fingerprints from atomic or bond density overlap contributions inspired from preceding state-of-the-art representations. The performance and efficiency of SPAᴴM(a,b) is assessed on the predictions for datasets of prototypical organic molecules (QM7) of different charges and azoheteroarene dyes in an excited state. Overall, both SPAᴴM(a) and SPAᴴM(b) outperform state-of-the-art representations on difficult prediction tasks such as the atomic properties of charged open-shell species and of π-conjugated systems.
DOI: 10.24435/materialscloud:91-t0
title: Chirality measures for nanostructures

description: We survey the different definitions of chirality and the methods that have been devised to compute chirality metrics, with emphasis on the methods that became prevalent in chemistry and materials science, the Hausdorff Chirality Measure (HCM) and the Osipov-Pickup-Dunmur (OPD) index. We also discuss the recently introduced Graph Theoretical Chirality (GTC) index, which is expected to become an alternative to the OPD index. We demonstrate how these different approaches can be applied to systems ranging from a few nanometers to micrometers and above, as long as structural information is available from either computer simulations or experimental data. These recent breakthroughs in the calculation of chirality metrics should pave the way to deepen our understanding of how primary chiral information is translated into secondary chiral properties and how these lead to applications, providing the basis for a theory of chiral nanomaterials.
DOI: 10.24435/materialscloud:ba-3h
title: SPAᴴM(a,b): encoding the density information from guess Hamiltonian in quantum machine learning representations

description: Recently, we introduced a class of molecular representations for kernel-based regression methods — the spectrum of approximated Hamiltonian matrices (SPAᴴM) — that takes advantage of lightweight one-electron Hamiltonians traditionally used as an SCF initial guess. The original SPAᴴM variant is built from occupied-orbital energies (\ie, eigenvalues) and naturally contains all the information about nuclear charges, atomic positions, and symmetry requirements. Its advantages were demonstrated on datasets featuring a wide variation of charge and spin, for which traditional structure-based representations commonly fail. SPAᴴM(a,b), as introduced here, expands eigenvalue SPAᴴM into local and transferable representations. It relies upon one-electron density matrices to build fingerprints from atomic or bond density overlap contributions inspired from preceding state-of-the-art representations. The performance and efficiency of SPAᴴM(a,b) is assessed on the predictions for datasets of prototypical organic molecules (QM7) of different charges and azoheteroarene dyes in an excited state. Overall, both SPAᴴM(a) and SPAᴴM(b) outperform state-of-the-art representations on difficult prediction tasks such as the atomic properties of charged open-shell species and of π-conjugated systems.
DOI: 10.24435/materialscloud:fz-1s
title: Local magnetoelectric effects as predictors of surface magnetic order

description: 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.
DOI: 10.24435/materialscloud:7j-bt
title: Oxygen reduction reaction on single-atom catalysts from density functional theory calculations combined with an implicit solvation model

description: We present a density functional theory study of the oxygen reduction reaction (ORR) on a single atom catalyst embedded in graphene, namely, TM-N₄-C (TM = Fe and Co), using the effective screening medium method combined with the reference interaction site model (ESM-RISM). It was found that Fe-N₄-C and Co-N₄-C show comparable ORR activities from the constant electrode potential simulations, in contrast to the results obtained using the constant (neutral) charge simulation, in which the superior performance of Co-N₄-C has been predicted. The constant potential method allows the variable charge and thus, resulting in a potential dependence of the reaction free energies different from that with the constant charge method in which the potential dependence is included as an ad hoc manner. We suggest the importance of the variable charge in the simulation of the electrochemical reaction, which is enabled by ESM-RISM.
DOI: 10.24435/materialscloud:ak-v5
title: Local magnetoelectric effects as predictors of surface magnetic order

description: 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.
DOI: 10.24435/materialscloud:kg-2f
title: Dataset for vibrational recognition of local structures in hydrogen boride sheets

description: We present a comprehensive vibrational analysis of hydrogen boride sheet through first-principles calculations, focusing on a variety of local structural configurations including surfaces, edges, and bilayer models - some of which contains vacancy and substitutional defects. A database of vibrational modes and simulated infrared spectra was constructed, revealing distinct spectral features that serve as characteristic fingerprints for different bonding environments. By analyzing mode distributions with respect to coordination environments, we identify the distinct contributions of terminal and bridging hydrogen atoms to specific spectral regions. The results show that structural modifications, such as interlayer stacking and edge termination, have a significant influence on vibrational characteristics, particularly in the intermediate and high frequency regions. The vibrational database enables the precise interpretation of infrared spectra and offers a reliable reference for model selection and peak analysis in both experimental and theoretical studies on hydrogen boride sheet and related materials. This archive contains the database compiled from this study, comprising (i) optimized structure files, (ii) energy and force datasets used to construct the Hessian matrix and (iii) the results from the vibrational analytics, such as simulated IR spectra and mode visualizations. The database was designed for maximum accessibility; consequently, all data are supplied in multiple standard formats.
DOI: 10.24435/materialscloud:xq-pd
title: Oxygen reduction reaction on single-atom catalysts from density functional theory calculations combined with an implicit solvation model

description: We present a density functional theory study of the oxygen reduction reaction (ORR) on a single atom catalyst embedded in graphene, namely, TM-N₄-C (TM = Fe and Co), using the effective screening medium method combined with the reference interaction site model (ESM-RISM). It was found that Fe-N₄-C and Co-N₄-C show comparable ORR activities from the constant electrode potential simulations, in contrast to the results obtained using the constant (neutral) charge simulation, in which the superior performance of Co-N₄-C has been predicted. The constant potential method allows the variable charge and thus, resulting in a potential dependence of the reaction free energies different from that with the constant charge method in which the potential dependence is included as an ad hoc manner. We suggest the importance of the variable charge in the simulation of the electrochemical reaction, which is enabled by ESM-RISM.
DOI: 10.24435/materialscloud:p7-0j
title: Dataset for vibrational recognition of local structures in hydrogen boride sheets

description: We present a comprehensive vibrational analysis of hydrogen boride sheet through first-principles calculations, focusing on a variety of local structural configurations including surfaces, edges, and bilayer models - some of which contains vacancy and substitutional defects. A database of vibrational modes and simulated infrared spectra was constructed, revealing distinct spectral features that serve as characteristic fingerprints for different bonding environments. By analyzing mode distributions with respect to coordination environments, we identify the distinct contributions of terminal and bridging hydrogen atoms to specific spectral regions. The results show that structural modifications, such as interlayer stacking and edge termination, have a significant influence on vibrational characteristics, particularly in the intermediate and high frequency regions. The vibrational database enables the precise interpretation of infrared spectra and offers a reliable reference for model selection and peak analysis in both experimental and theoretical studies on hydrogen boride sheet and related materials. This archive contains the database compiled from this study, comprising (i) optimized structure files, (ii) energy and force datasets used to construct the Hessian matrix and (iii) the results from the vibrational analytics, such as simulated IR spectra and mode visualizations. The database was designed for maximum accessibility; consequently, all data are supplied in multiple standard formats.
DOI: 10.24435/materialscloud:g2-fp
title: Mechanism of charge transport in lithium thiophosphate

description: 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.
DOI: 10.24435/materialscloud:ey-vn
title: Rare-earth atoms on Nb(110) as a platform to engineer topological superconductivity

description: Our study reveals how Gd adatoms and dimers on a superconducting Nb(110) surface induce Yu-Shiba-Rusinov (YSR) states, offering valuable insights into magnetic interactions of rare-earth atoms on superconducting surfaces. By engineering Gd dimers along the [1-10] and [001] directions, we uncover an indirect coupling between the Gd magnetic moments and the Nb substrate via their valence d electrons, leading to significant alterations in the YSR spectrum around the dimers. We further demonstrate the possibility for Néel-type spin-spiral ground states in chains of Gd atoms on Nb(110). These findings highlight the potential of 4f elements like Gd as a promising platform for controlling a spin-spiral ground state, a crucial prerequisite for realizing a topological superconductor that can host Majorana zero modes. The combination of theoretical modeling based on density functional theory, atomistic spin-dynamics simulations and experimental techniques, including scanning tunneling microscopy and spectroscopy, provides a comprehensive understanding of the coupling mechanisms and their impact on the electronic properties of these systems and establishes rare-earth magnets on Nb as a promising platform in the field.

This dataset collects the experimental and theoretical results of this work.
DOI: 10.24435/materialscloud:bf-m5
title: Rare-earth atoms on Nb(110) as a platform to engineer topological superconductivity

description: Our study reveals how Gd adatoms and dimers on a superconducting Nb(110) surface induce Yu-Shiba-Rusinov (YSR) states, offering valuable insights into magnetic interactions of rare-earth atoms on superconducting surfaces. By engineering Gd dimers along the [1-10] and [001] directions, we uncover an indirect coupling between the Gd magnetic moments and the Nb substrate via their valence d electrons, leading to significant alterations in the YSR spectrum around the dimers. We further demonstrate the possibility for Néel-type spin-spiral ground states in chains of Gd atoms on Nb(110). These findings highlight the potential of 4f elements like Gd as a promising platform for controlling a spin-spiral ground state, a crucial prerequisite for realizing a topological superconductor that can host Majorana zero modes. The combination of theoretical modeling based on density functional theory, atomistic spin-dynamics simulations and experimental techniques, including scanning tunneling microscopy and spectroscopy, provides a comprehensive understanding of the coupling mechanisms and their impact on the electronic properties of these systems and establishes rare-earth magnets on Nb as a promising platform in the field.

This dataset collects the experimental and theoretical results of this work.
DOI: 10.24435/materialscloud:kb-94
title: Optoelectronic simulation and optimization of all perovskites tandem solar cells employing electrodeposited copper oxide as hole transport layer

description: Tandem solar cells are highly promising photovoltaic device that can potentially beat the maximum power conversion efficiency achieved so far in a single junction silicon solar cell by mitigating both the thermalization and transmission losses commonly encountered in a single junction solar cell. Among several different components of a tandem solar cell, hole-transport layer (HTL) plays an important role. Present day state of the art HTL layers are limited in number and sometimes highly expensive. In this work, we explore the feasibility of using electrodeposited Cu₂O and mixed phase (Cu₂O+CuO) Cu-O film as HTL in all-perovskite tandem solar cells and a detail optical, compositional and morphological analysis was performed. To access its performance as HTL in tandem devices, here we adapted an optoelectronic simulation approach using SCAPS-1D software tool and transfer matrix simulation routine where the parameters were either measured experimentally or carefully optimized to replicate the performance under realistic testing conditions. Photovoltaic parameters for single-junction cells with Cu₂O-HTL was found to be less sensitive on the electron affinity of the Cu₂O as opposed to that of Cu-O in a Cu-O-HTL based single junction cells. The highest efficiency predicted in our simulation is 24.95% in a 2-terminal tandem device with Cu₂O-HTL and electron affinity of 3.8 eV whereas with similar device architecture, in a 4-terminal tandem device, the highest efficiency can reach up to 35%.