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 | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_1t2xs8bzygtp_0 |
| Files | colabfitspec.json |
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