Published November 26, 2021 | Version v1
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Dataset for Co-substituted BiFeO3: thermodynamic, electronic and ferroelectric properties from first principles

Authors/Creators

  • 1. Department of Chemistry, University of Reading
  • 2. SciML, Scientific Computing Division, Rutherford Appleton Laboratory
  • 3. Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research

Description

Data files related to the publication Co-substituted BiFeO3: thermodynamic, electronic and ferroelectric properties from first principles. The paper is yet to be submitted. The dataset includes, (i) VASP input/output files for electronic structure and polarization calculations and (ii) GULP files for the thermodynamic study. 

Files

bfo-data.zip

Files (239.8 MB)

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