# AMMCR: Ab-initio model for mobility and conductivity calculation by using Rode Algorithm

## TL;DR

This paper introduces an ab-initio module that calculates mobility and conductivity in semiconductors using Rode's algorithm, leveraging DFT inputs, and shows improved accuracy over traditional methods like RTA, with validation on CdS.

## Contribution

The paper presents a new module integrating Rode's algorithm with DFT data for accurate mobility and conductivity calculations, interfaced with VASP.

## Key findings

- Good agreement with experimental data for CdS
- Outperforms Relaxation Time Approximation (RTA)
- Provides a practical tool for semiconductor property prediction

## Abstract

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).