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
ColabFit ID :
DS_1t2xs8bzygtp_0
Files :
colabfitspec.json
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.
Num. Configurations :
1,062
Num. Atoms :
18,715
Downloads :
37
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%)
Methods :
DFT-PBEsol
Software :
VASP
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 :
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