Dataset

ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021


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Species content of dataset


Name :
ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021
Authors :
Veronica F. Michel, Tobias Esswein, Nicola A. Spaldin
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.
DOI :
https://doi.org/10.60732/9abdf618 https://commons.datacite.org/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.
ColabFit ID :
DS_1t2xs8bzygtp_0
Extended ID :
ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021__Michel-Esswein-Spaldin__DS_1t2xs8bzygtp_0
Date Added :
2024-02-14
License :
CC-BY-4.0
Downloads :
38
Num. Configurations :
1,062
Num. Atoms :
18,715
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
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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