lucydot/effmass

The directory contains the `VASP` input data (POSCAR,INCAR,KPOINTS), `VASP` output data (OUTCAR/PROCAR) and band structures used in the following paper:  

*Impact of nonparabolic electronic band structure on the optical and transport properties of photovoltaic materials*  
Phys. Rev. B **99** (8), 085207 - also avaiable on [arXiv](https://arxiv.org/pdf/1811.02281.pdf).

The `VASP` POTCAR specification was generated using [vasppy](https://github.com/bjmorgan/vasppy/blob/master/vasppy/scripts/potcar_spec.py). The Jupyter notebook outlines the key calculation steps.
A rendered version of the notebook can be found [here](https://nbviewer.jupyter.org/github/lucydot/effmass/blob/master/paper/notebook.ipynb).