Originally an implementation of the FORTRAN code SC-FERMI, py-sc-fermi calculates self-consistent Fermi energies and defect concentrations under thermodynamic equlibrium given defect formation energies (in ionic crystals). For the theory, see https://doi.org/10.1016/j.cpc.2019.06.017.
The inputs are (charged) defect formation energies, an (electronic) density of states and a file which describes the bulk crystal structure, such as a VASP POSCAR, a .cif file etc. Having this data, a DefectSystem object can be inititalised, properties of which include the self consistent Fermi energy, defect concentrations and defect transition levels. Basic usage can be found in examples/example_workflow.ipynb.
If you use py-sc-Fermi in your work, please consider citing
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this repository (see
cite this repositoryin the sidebar) -
the paper associated with the FORTRAN implementation which provides an excellent discussion of both the underlying theory and the self-consitent Fermi energy searching algorithm
J. Buckeridge, Equilibrium point defect and charge carrier concentrations in a material determined through calculation of the self-consistent Fermi energy, Computer Physics Communications, Volume 244, 2019, Pages 329-342, ISSN 0010-4655, https://doi.org/10.1016/j.cpc.2019.06.017.