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
-
this repository (see
cite this repository
in 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.