cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.24435/materialscloud:v2-60
title: First-principles Hubbard parameters with automated and reproducible workflows

description: We introduce an automated, flexible framework (aiida-hubbard) to self-consistently calculate Hubbard U and V parameters from first-principles. By leveraging density-functional perturbation theory, the computation of the Hubbard parameters is efficiently parallelized using multiple concurrent and inexpensive primitive cell calculations. Furthermore, the intersite V parameters are defined on-the-fly during the iterative procedure to account for atomic relaxations and diverse coordination environments. We devise a novel, code-agnostic data structure to store Hubbard related information together with the atomistic structure, to enhance the reproducibility of Hubbard-corrected calculations. We demonstrate the scalability and reliability of the framework by computing in high-throughput fashion the self-consistent onsite U and intersite V parameters for 115 Li-containing bulk solids with up to 32 atoms in the unit cell. Our analysis of the Hubbard parameters calculated reveals a significant correlation of the onsite U values on the oxidation state and coordination environment of the atom on which the Hubbard manifold is centered, while intersite V values exhibit a general decay with increasing interatomic distance. We find, e.g., that the numerical values of U for the 3d orbitals of Fe and Mn can vary up to 3 eV and 6 eV, respectively; their distribution is characterized by typical shifts of about 0.5 eV and 1.0 eV upon change in oxidation state, or local coordination environment. For the intersite V a narrower spread is found, with values ranging between 0.2 eV and 1.6 eV when considering transition metal and oxygen interactions. This framework paves the way for the exploration of redox materials chemistry and high-throughput screening of d and f compounds across diverse research areas, including the discovery and design of novel energy storage materials, as well as other technologically-relevant applications.
DOI: 10.57745/moapmg
title: VOR_Data_VR.mat

description: :unav
DOI: 10.24435/materialscloud:q1-mz
title: The dynamic diversity and invariance of ab-initio water

description: 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.
DOI: 10.24435/materialscloud:tj-6r
title: First-principles Hubbard parameters with automated and reproducible workflows

description: We introduce an automated, flexible framework (aiida-hubbard) to self-consistently calculate Hubbard U and V parameters from first-principles. By leveraging density-functional perturbation theory, the computation of the Hubbard parameters is efficiently parallelized using multiple concurrent and inexpensive primitive cell calculations. Furthermore, the intersite V parameters are defined on-the-fly during the iterative procedure to account for atomic relaxations and diverse coordination environments. We devise a novel, code-agnostic data structure to store Hubbard related information together with the atomistic structure, to enhance the reproducibility of Hubbard-corrected calculations. We demonstrate the scalability and reliability of the framework by computing in high-throughput fashion the self-consistent onsite U and intersite V parameters for 115 Li-containing bulk solids with up to 32 atoms in the unit cell. Our analysis of the Hubbard parameters calculated reveals a significant correlation of the onsite U values on the oxidation state and coordination environment of the atom on which the Hubbard manifold is centered, while intersite V values exhibit a general decay with increasing interatomic distance. We find, e.g., that the numerical values of U for the 3d orbitals of Fe and Mn can vary up to 3 eV and 6 eV, respectively; their distribution is characterized by typical shifts of about 0.5 eV and 1.0 eV upon change in oxidation state, or local coordination environment. For the intersite V a narrower spread is found, with values ranging between 0.2 eV and 1.6 eV when considering transition metal and oxygen interactions. This framework paves the way for the exploration of redox materials chemistry and high-throughput screening of d and f compounds across diverse research areas, including the discovery and design of novel energy storage materials, as well as other technologically-relevant applications.
DOI: 10.57745/6htvra
title: OKN_Data_VR.mat

description: :unav
DOI: 10.24435/materialscloud:dr-ca
title: The dynamic diversity and invariance of ab-initio water

description: 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.
DOI: 10.24435/materialscloud:g7-pk
title: Enhanced spin Hall ratio in two-dimensional semiconductors

description: The conversion efficiency from charge current to spin current via spin Hall effect is evaluated by the spin Hall ratio (SHR). Through state-of-the-art ab initio calculations involving both charge conductivity and spin Hall conductivity, we report the SHRs of the III-V monolayer family, revealing an ultrahigh ratio of 0.58 in the hole-doped GaAs monolayer. In order to find more promising 2D materials, a descriptor for high SHR is proposed and applied to a high-throughput database, which provides the fully-relativistic band structures and Wannier Hamiltonians of 216 exfoliable monolayer semiconductors and has been released to the community. Among potential candidates for high SHR, the MXene monolayer Sc₂CCl₂ is identified with the proposed descriptor and confirmed by computation, demonstrating the descriptor validity for high SHR materials discovery.
DOI: 10.57745/xhfhkv
title: example.m

description: :unav
DOI: 10.57745/ylpepb
title: VOR_Data_PF.mat

description: :unav
DOI: 10.57745/iok8h9
title: OKN_Data_PF.mat

description: :unav
DOI: 10.24435/materialscloud:6f-kw
title: On-surface cyclization of vinyl groups on poly-para-phenylene involving an unusual pentagon to hexagon transformation

description: On-surface synthesis relies on carefully designed molecular precursors that are thermally activated to afford desired, covalently coupled architectures. In a recent publication, we studied the reactions of vinyl groups on poly-para-phenylene and provided a comprehensive description of all the reaction steps taking place on the Au(111) surface under ultrahigh vacuum conditions. We find that vinyl groups successfully cyclize with the phenylene rings in the ortho positions, forming a dimethyl-dihydroindenofluorene as the repeating unit, which can be further dehydrogenated to a dimethylene-dihydroindenofluorene structure. Interestingly, the obtained polymer can be transformed cleanly into thermodynamically stable polybenzo[k]tetraphene at higher temperature, involving a previously elusive pentagon-to-hexagon transformation via ring opening and rearrangement on a metal surface. Our insights into the reaction cascade unveil fundamental chemical processes involving vinyl groups on surfaces. Because the formation of specific products is highly temperature-dependent, this innovative approach offers a valuable tool for fabricating complex, low-dimensional nanostructures with high precision and yield. This record contains the data that support the scientific results in the publication.
DOI: 10.57745/wxgnep
title: Readme.txt

description: :unav
DOI: 10.24435/materialscloud:7f-zg
title: On-surface cyclization of vinyl groups on poly-para-phenylene involving an unusual pentagon to hexagon transformation

description: On-surface synthesis relies on carefully designed molecular precursors that are thermally activated to afford desired, covalently coupled architectures. In a recent publication, we studied the reactions of vinyl groups on poly-para-phenylene and provided a comprehensive description of all the reaction steps taking place on the Au(111) surface under ultrahigh vacuum conditions. We find that vinyl groups successfully cyclize with the phenylene rings in the ortho positions, forming a dimethyl-dihydroindenofluorene as the repeating unit, which can be further dehydrogenated to a dimethylene-dihydroindenofluorene structure. Interestingly, the obtained polymer can be transformed cleanly into thermodynamically stable polybenzo[k]tetraphene at higher temperature, involving a previously elusive pentagon-to-hexagon transformation via ring opening and rearrangement on a metal surface. Our insights into the reaction cascade unveil fundamental chemical processes involving vinyl groups on surfaces. Because the formation of specific products is highly temperature-dependent, this innovative approach offers a valuable tool for fabricating complex, low-dimensional nanostructures with high precision and yield. This record contains the data that support the scientific results in the publication.
DOI: 10.24435/materialscloud:z5-xz
title: Enhanced spin Hall ratio in two-dimensional III-V semiconductors

description: Spin Hall effect (SHE) plays a critical role in spintronics since it can convert charge current to spin current. Using state-of-the-art ab initio calculations including quadrupole and spin-orbit coupling, the charge and spin transports have been investigated in pristine and doped two-dimensional (2D) III-V semiconductors. Valence bands induce a strong scattering which limits charge conductivity in the hole-doped system, where spin Hall conductivity is enhanced by the spin-orbit splitting, yielding an ultrahigh spin Hall ratio 𝜉≈0.9 in GaAs monolayer at room temperature.
DOI: 10.57745/qsx9c9
title: Replication data for : Visual and vestibular reweighting after cyber- and space-sickness

description: This dataset concern the following paper : Visual and vestibular reweighting after cyber- and space-sickness Tess Bonnard, Emilie Doat, Jean-René Cazalets, Dominique Guehl, Etienne Guillaud bioRxiv 2025.03.12.642770; doi: https://doi.org/10.1101/2025.03.12.642770 It contains the data originally recorded for this article. This data is in Matlab format (its original format).
DOI: 10.24435/materialscloud:vn-bs
title: Enhanced spin Hall ratio in two-dimensional semiconductors

description: The conversion efficiency from charge current to spin current via spin Hall effect is evaluated by the spin Hall ratio (SHR). Through state-of-the-art ab initio calculations involving both charge conductivity and spin Hall conductivity, we report the SHRs of the III-V monolayer family, revealing an ultrahigh ratio of 0.58 in the hole-doped GaAs monolayer. In order to find more promising 2D materials, a descriptor for high SHR is proposed and applied to a high-throughput database, which provides the fully-relativistic band structures and Wannier Hamiltonians of 216 exfoliable monolayer semiconductors and has been released to the community. Among potential candidates for high SHR, the MXene monolayer Sc₂CCl₂ is identified with the proposed descriptor and confirmed by computation, demonstrating the descriptor validity for high SHR materials discovery.
DOI: 10.24435/materialscloud:4f-2w
title: Ferrimagnetism induced by thermal vibrations in oxygen-deficient manganite heterostructures

description: Super-exchange most often leads to antiferromagnetism in transition-metal perovskite oxides, yet ferromagnetism or ferrimagnetism would be preferred for many applications, for example in data storage. While alloying, epitaxial strain and defects were shown to lead to ferromagnetism, engineering this magnetic order remains a challenge. We propose, based on density functional theory calculations, a novel route to defect-engineer ferrimagnetism, which is based on preferential displacements of oxygen vacancies due to finite temperature vibrations. This mechanism has an unusual temperature dependence, as it is absent at 0K, strengthens with increasing temperature before vanishing once oxygen vacancies disorder, giving it a unique experimentally detectable signature.
DOI: 10.24435/materialscloud:31-ff
title: Guidelines for accurate and efficient calculations of mobilities in two-dimensional materials

description: Emerging two-dimensional (2D) materials bring unprecedented opportunities for electronic applications. The design of high-performance devices requires an accurate prediction of carrier mobility in 2D materials, which can be obtained using state-of-the-art ab initio calculations. However, various factors impact the computational accuracy, leading to contradictory estimations for the mobility. In this work, targeting accurate and efficient ab initio calculations, transport properties in III-V monolayers are reported using the Boltzmann transport equation, and the influences of pseudopotential, quadrupole correction, Berry connection, and spin-orbit coupling (SOC) on mobilities are systematically investigated. Our findings are as follows: (1) The inclusion of semi-core states in pseudopotentials is important to obtain accurate calculations. (2) The variations induced by dynamical quadrupole and Berry connection when treating long range fields can be respectively 40% and 10%. (3) The impact of SOC can reach up to 100% for materials with multi-peak bands. Importantly, although SOC notably modifies the electronic wavefunctions, it negligibly impacts the dynamical matrices and scattering potential variations. As a result, the combination of fully-relativistic electron calculation and scalar-relativistic phonon calculation can strike a good balance between accuracy and cost. This work compares computational methodologies, providing guidelines for accurate and efficient calculations of mobilities in 2D semiconductors.
DOI: 10.24435/materialscloud:8f-d7
title: Self-interaction and transport of solvated electrons in molten salts

description: The dynamics of (few) electrons dissolved in an ionic fluid—as when a small amount of metal is added to a solution while upholding its electronic insulation—manifests interesting properties that can be ascribed to nontrivial topological features of particle transport (e.g., Thouless' pumps). In the adiabatic regime, the charge distribution and the dynamics of these dissolved electrons are uniquely determined by the nuclear configuration. Yet, their localization into effective potential wells and their diffusivity are dictated by how the self-interaction is modeled. In this article, we investigate the role of self-interaction in the description of localization and transport properties of dissolved electrons in non-stoichiometric molten salts. Although the account for the exact (Fock) exchange strongly localizes the dissolved electrons, decreasing their tunneling probability and diffusivity, we show that the dynamics of the ions and of the dissolved electrons are largely uncorrelated, irrespective of the degree to which the electron self-interaction is treated, and in accordance with topological arguments.
This record contains input and analysis scripts to reproduce the findings of this article.
DOI: 10.24435/materialscloud:60-f5
title: Self-interaction and transport of solvated electrons in molten salts

description: The dynamics of (few) electrons dissolved in an ionic fluid—as when a small amount of metal is added to a solution while upholding its electronic insulation—manifests interesting properties that can be ascribed to nontrivial topological features of particle transport (e.g., Thouless' pumps). In the adiabatic regime, the charge distribution and the dynamics of these dissolved electrons are uniquely determined by the nuclear configuration. Yet, their localization into effective potential wells and their diffusivity are dictated by how the self-interaction is modeled. In this article, we investigate the role of self-interaction in the description of localization and transport properties of dissolved electrons in non-stoichiometric molten salts. Although the account for the exact (Fock) exchange strongly localizes the dissolved electrons, decreasing their tunneling probability and diffusivity, we show that the dynamics of the ions and of the dissolved electrons are largely uncorrelated, irrespective of the degree to which the electron self-interaction is treated, and in accordance with topological arguments.
This record contains input and analysis scripts to reproduce the findings of this article.
DOI: 10.24435/materialscloud:pp-w0
title: Guidelines for accurate and efficient calculations of mobilities in two-dimensional semiconductors

description: Emerging two-dimensional (2D) materials bring unprecedented opportunities for electronic applications. The design of high-performance devices requires an accurate prediction of carrier mobility in 2D materials, which can be obtained using state-of-the-art ab initio calculations. However, various factors impact the computational accuracy, leading to contradictory estimations for the mobility. In this work, targeting accurate and efficient ab initio calculations, transport properties in III-V monolayers are reported using the Boltzmann transport equation, and the influences of pseudopotential, quadrupole correction, Berry connection, and spin-orbit coupling (SOC) on mobilities are systematically investigated. Our findings are as follows: (1) The inclusion of semi-core states in pseudopotentials is important to obtain accurate calculations. (2) The variations induced by dynamical quadrupole and Berry connection when treating long range fields can be respectively 40% and 10%. (3) The impact of SOC can reach up to 100% for materials with multi-peak bands. Importantly, although SOC notably modifies the electronic wavefunctions, it negligibly impacts the dynamical matrices and scattering potential variations. As a result, the combination of fully-relativistic electron calculation and scalar-relativistic phonon calculation can strike a good balance between accuracy and cost. This work compares computational methodologies, providing guidelines for accurate and efficient calculations of mobilities in 2D semiconductors.
DOI: 10.24435/materialscloud:th-te
title: Guidelines for accurate and efficient calculations of mobilities in two-dimensional semiconductors

description: Emerging two-dimensional (2D) materials bring unprecedented opportunities for electronic applications. The design of high-performance devices requires an accurate prediction of carrier mobility in 2D materials, which can be obtained using state-of-the-art ab initio calculations. However, various factors impact the computational accuracy, leading to contradictory estimations for the mobility. In this work, targeting accurate and efficient ab initio calculations, transport properties in III-V monolayers are reported using the Boltzmann transport equation, and the influences of pseudopotential, quadrupole correction, Berry connection, and spin-orbit coupling (SOC) on mobilities are systematically investigated. Our findings are as follows: (1) The inclusion of semi-core states in pseudopotentials is important to obtain accurate calculations. (2) The variations induced by dynamical quadrupole and Berry connection when treating long range fields can be respectively 40% and 10%. (3) The impact of SOC can reach up to 100% for materials with multi-peak bands. Importantly, although SOC notably modifies the electronic wavefunctions, it negligibly impacts the dynamical matrices and scattering potential variations. As a result, the combination of fully-relativistic electron calculation and scalar-relativistic phonon calculation can strike a good balance between accuracy and cost. This work compares computational methodologies, providing guidelines for accurate and efficient calculations of mobilities in 2D semiconductors.
DOI: 10.24435/materialscloud:hd-qb
title: Dual activation and C-C coupling on single atom catalyst for CO₂ photoreduction

description: An excellent single-atomic photocatalyst, Ti@C₄N₃, is theoretically found to effectively convert CO₂ to C₂H₆ by density functional theory (DFT) calculations and non-adiabatic molecular dynamics (NAMD) simulations. The Ti@C₄N₃ photocatalyst has remarkable stability both thermally, chemically, and mechanically. Electronically, it has strong absorption properties, suitable band positions, and a long photogenerated electron lifetime, allowing photogenerated electrons to migrate to the surface. Notably, the high-valence active site effectively activates two CO₂ through dual activation: Under light irradiation, the weakly adsorbed CO₂ undergoes photo-induced activation by the photoelectron of conduction band minimum (CBM); without light, the high Lewis acidity of the Ti site induces CO₂ activation through back-donating π-bond. Contrast simulation results uncovered that dual activation of CO₂ is attributed to the thermal and photonic synergy. Furthermore, two activated CO₂ species under light easily couple to form oxalate with the barrier of 0.19 eV, and further reduced to C₂H₆ with a low activation energy of 1.09 eV.