py-sc-fermi

py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic equlibrium given defect formation energies. For the theory, see this paper.

The necessary inputs are (charged) defect formation energies, an (electronic) density of states and the volume of the unit cell. Having this data, a DefectSystem object can be inititalised, properties of which include the self consistent Fermi energy, defect concentrations and defect transition levels.

Documentation and usage guides can be found here.

Citing

If you use py-sc-Fermi in your work, please consider citing the following:

• this repository (see cite this repository in the sidebar)

• the paper associated with the FORTRAN code SC-Fermi on which this code was initially based, and provides an excellent discussion of both the underlying theory and the self-consistent 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.