Dataset
ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021
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| Name | ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021 |
|---|---|
| Extended ID | ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021__Michel-Esswein-Spaldin__DS_1t2xs8bzygtp_0 |
| Description | Dataset for "Interplay between ferroelectricity and metallicity in BaTiO3", exploring properties of ferroelectric barium titanate (BaTiO3), including the effects of electron and hole doping. Includes configuration sets for unit cells and supercells of BaTiO3. |
| Authors |
Veronica F. Michel Tobias Esswein Nicola A. Spaldin |
| DOI |
10.60732/9abdf618
https://commons.datacite.org/doi.org/10.60732/9abdf618 https://doi.datacite.org/dois/10.60732%2F9abdf618 https://doi.org/10.60732/9abdf618 Cite as: Michel, V. F., Esswein, T., and Spaldin, N. A. "ferroelectricity and metallicity in BaTiO3 JMCC2021." ColabFit, 2024. https://doi.org/10.60732/9abdf618. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Al (0.36%) Ba (19.38%) K (0.27%) La (0.36%) Nb (0.39%) O (60.0%) Sc (0.27%) Ti (18.58%) V (0.4%) |
| Number of Configurations | 1,127 |
| Number of Atoms | 19,125 |
| Links |
https://doi.org/10.24435/materialscloud:f4-94 http://doi.org/10.1039/D1TC01868J |
| Configuration Sets by Name |
ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021_supercell_aluminum — Configurations of supercell BaTiO3 doped with aluminum from ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021 dataset ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021_supercell_lanthanum — Configurations of supercell BaTiO3 doped with lanthanum from ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021 dataset ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021_supercell_niobium — Configurations of supercell BaTiO3 doped with niobium from ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021 dataset ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021_supercell_potassium — Configurations of supercell BaTiO3 doped with potassium from ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021 dataset ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021_supercell_scandium — Configurations of supercell BaTiO3 doped with scandium from ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021 dataset ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021_supercell_vanadium — Configurations of supercell BaTiO3 doped with vanadium from ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021 dataset ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021_unit_cell_electron_doping — Configurations of electron-doped unit-cell BaTiO3 from ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021 dataset ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021_unit_cell_hole_doping — Configurations of hole-doped unit-cell BaTiO3 from ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021 dataset |
| Configuration Sets by ID |
CS_ondbt1wlroih_0 CS_e9grbklwmr9q_0 CS_d3000dy7swfe_0 CS_vva56xyi8jq0_0 CS_xl3iwspp8mrd_0 CS_00wym6l8vdk6_0 CS_v0gn66ghbg15_0 CS_0jxaayoyryo7_0 |
| Calculated Properties | |
| ColabFit ID | DS_1t2xs8bzygtp_0 |
| Files | colabfitspec.json |
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