Mandia, Anup Kumar Muralidharan, Bhaskaran Choi, Jung-Hae Lee, Seung-Cheol Bhattacharjee, Satadeep 2024-01-19T15:32:28Z 2024-01-19T15:32:28Z 2021-09-02 2021-02 0010-4655 https://pubs.kist.re.kr/handle/201004/117486 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 socalled 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). Program summary Program title: AMMCR CPC Library link to program files: https://doi.org/10.17632/x4yjz735xz.1 Developer's repository link: https://ikst.res.in/research/download-center Licensing provisions: BSD 3-clause Programming language: C++ Nature of problem: Long-range interactions between electrons and longitudinal optical (LO) phonons are a major challenge in computing transport in polar semiconductors. Due to such LO phonons or generally polar optical phonons (POP), electron phonon scattering requires special attention since they cannot be studied using a simple framework such as relaxation time approximation (RTA). Solution method: We have developed a code that calculates mobility and conductivity by using ab initio inputs with the Rode algorithm, which treats the interaction between the polar optical phonons and electrons in a proper way. (c) 2020 Elsevier B.V. All rights reserved. English Elsevier BV AMMCR: Ab initio model for mobility and conductivity calculation by using Rode Algorithms Article 10.1016/j.cpc.2020.107697 1 Computer Physics Communications, v.259 Computer Physics Communications 259 N scie scopus 000599925000002 2-s2.0-85095914604 Computer Science, Interdisciplinary Applications Physics, Mathematical Computer Science Physics Article TOTAL-ENERGY CALCULATIONS ELECTRON-MOBILITY TRANSPORT-PROPERTIES MOLECULAR-DYNAMICS SIMULATION SCATTERING EXPANSION Ab initio Mobility DFT Conductivity Inelastic scattering