BCM polytype structures from DFT - Data and Resources

TitleBCM polytype structures from DFT - Data and Resources
Publication TypeDatabase
Year of Publication2019
AuthorsLany S
PublisherEMN-H2AWSM (Energy Materials Network HydroGEN)
Abstract

This dataset contains structure files and results of density functional theory (DFT) calculations for the 12R (ground state) and 10H (metastable at ambient temperature) polytypes of BaCe0.25Mn0.75O3 (BCM). Starting from the experimentally determined average crystal structures, the structures were generated by sampling of the magnetic (12R and 10H) and atomic (10H) configurations based on DFT energies.

URLhttps://www.osti.gov/servlets/purl/1532370/
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