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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