Dataset
ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021
Species content of dataset
Dataset viewer powered by Hugging Face
| 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 (19.37%) K (0.27%) La (0.36%) Nb (0.4%) O (60.0%) Sc (0.26%) Ti (18.58%) V (0.4%) |
| Number of Configurations | 1,062 |
| Number of Atoms | 18,715 |
| Publication Link | http://doi.org/10.1039/D1TC01868J |
| Data Source Link | https://doi.org/10.24435/materialscloud:f4-94 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_1t2xs8bzygtp_0 |
| Downloads | 13 |
| Files | colabfitspec.json |
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.