AICON2: A program for calculating transport properties quickly and accurately

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.在材料建模领域，诸如电导率在内的输运性质计算因其复杂性，长期以来都是一项极具挑战性的研究课题。本研究基于弛豫时间近似（relaxation time approximation）框架，采用广义Kane能带模型（generalized Kane band model）与微扰理论（perturbation theory），开发了一套用于计算电子输运性质的算法。总弛豫时间由三种散射机制共同决定：声学声子散射、极性光学声子散射与电离杂质散射。所有必要参数均可通过第一性原理（first principles）计算获取。本程序的计算性能已在一批半导体材料上得到验证，所得结果与实验数据吻合度良好。该程序运算速度快、鲁棒性强，尤其适用于热电材料的高通量筛选（high-throughput screening）。