AMMCR: Ab initio model for mobility and conductivity calculation by
- AMMCR: Ab initio model for mobility and conductivity calculation by
- 이승철; 최정혜; Anup Kumar Mandia; Bhaskaran Muralidharan; Satadeep Bhattacharjee
- Issue Date
- Computer physics communications
- VOL 259, 107697
- 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).
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