jks-science/BFO_dftu_SI: Supplementary information for a study of DFT+U in the context of BiFeO3

Jupyter notebook containing much of the analysis featured in an upcoming publication. The .xml files contain all of the structure information and input parameters necessary to completely reproduce the work. Examples of how to work with the .xml files using pymatgen, in order to extract and analyse the relevant results are given.

In this release we include additional results for the PBEsol+U and LDA+U functionals, in addition to the PBE+U functional.

The notebook is easiest viewed using the nbviewer here.

If you have any queries, don't hesitate to get in touch.