2026-10-13T02:35:58Z https://data.mendeley.com/oai

oai:data.mendeley.com/x4yjz735xz.1 2020-11-16T16:05:02Z

Ballantyne, John AMMCR: Ab initio model for mobility and conductivity calculation by using Rode Algorithm Mendeley Data We present a module to calculate the mobility and conductivity of semiconducting 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 a favorable improvement of the results compared to RTA. The present version of the module is interfaced with the Vienna ab initio simulation package (VASP). Density Functional Theory Computational Physics Mandia, Anup Kumar Muralidharan, Bhaskaran Choi, Jung-Hae Lee, Seung-Cheol Bhattacharjee, Satadeep Dataset doi:10.17632/x4yjz735xz.1 oai:data.mendeley.com/x4yjz735xz.1 BSD 3-Clause ("Revised") License http://opensource.org/licenses/BSD-3-Clause https://data.mendeley.com/datasets/x4yjz735xz 2020-11-16T16:05:02Z