Published November 26, 2021
| Version v1
Dataset
Open
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.