We present a module to calculate the mobility and conductivity of semi-conducting materials using Rode's algorithm. This module uses a variety of electronic structure inputs derived from the Density Functional Theory (DFT). We have demonstrated good agreement with experimental results for the case of Cadmium Sulfide (CdS). We also provide a comparison with the widely used method, the so called Relaxation Time Approximation (RTA) and demonstrated the improvisation of the results compared to RTA. The present version of the module is interfaced with Vienna ab-initio simulation package (VASP).
@article{arxiv.1907.08005,
title = {AMMCR: Ab-initio model for mobility and conductivity calculation by using Rode Algorithm},
author = {Anup Kumar Mandia and Bhaskaran Muralidharan and Jung-Hae Choi and Seung-Cheol Lee and Satadeep Bhattacharjee},
journal= {arXiv preprint arXiv:1907.08005},
year = {2020}
}