AICON2: A program for calculating transport properties quickly and accurately

Abstract

Calculating the transport properties, such as electrical conductivity, has been a great challenge in materials modeling fields because of its complexity. We have implemented an algorithm to calculate the electronic transport properties using the generalized Kane band model and perturbation theory in the framework of the relaxation time approximation. Three scattering mechanisms affect the total relaxation time: acoustic phonon scattering, polar optical phonon scattering, and ionized impurity scattering. All the necessary parameters can be calculated from first principles. The capability of the program was tested on a group of semiconductors, and the obtained results show reasonable agreement with experiment. The program works fast, and is robust and especially appropriate for high-throughput screening of thermoelectric materials. Program summaryProgram title: AICON2CPC Library link to program files:https://doi.org/10.17632/s9b8y8t92c.2Code Ocean capsule:https://codeocean.com/capsule/7509547Licensing provisions: GPLv3Programming language: Python3External routines/libraries: Numpy, Scipy, spglib, pymatgen, atomate, emcNature of problem: Calculation of electrical and thermal conductivity from first principles requires a large number of computing resources in order to construct electron-phonon coupling matrix elements, integrate over the Brillouin zone and construct high-order force constants matrix.Solution method: Combining the perturbation theory with the deformation potential theory to calculate the electronic transport properties, using the modified Debye-Callaway model to calculate the phonon transport properties.