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 summary

Program title: AICON2

CPC Library link to program files: https://doi.org/10.17632/s9b8y8t92c.2

Code Ocean capsule: https://codeocean.com/capsule/7509547

Licensing provisions: GPLv3

Programming language: Python3

External routines/libraries: Numpy, Scipy, spglib, pymatgen, atomate, emc

Nature 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.

中文翻译：

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AICON2：一种用于快速准确地计算运输特性的程序

由于其复杂性，计算传输特性（例如电导率）在材料建模领域一直是一个巨大的挑战。在松弛时间近似的框架内，我们已经实现了一种使用广义凯恩带模型和微扰理论来计算电子输运性质的算法。三种散射机制会影响总弛豫时间：声子声子散射，极性光子声子散射和电离杂质散射。所有必要的参数都可以根据第一个原理进行计算。在一组半导体上测试了该程序的功能，并获得了与实验合理的吻合的结果。该程序运行速度快，功能强大，尤其适用于热电材料的高通量筛选。

计划摘要

程序标题： AICON2

CPC库链接到程序文件： https : //doi.org/10.17632/s9b8y8t92c.2

代码海洋胶囊： https : //codeocean.com/capsule/7509547

许可条款： GPLv3

编程语言： Python3

外部例程/库： Numpy，Scipy，spglib，pymatgen，atomate，emc

问题的性质：从第一原理的电导率和导热率的计算需要大量的计算资源，以便构造电子-声子耦合矩阵元素，在布里渊区上积分并构造高阶力常数矩阵。

解决方法：将摄动理论与形变势能理论相结合来计算电子输运性质，使用改进的Debye-Callaway模型来计算声子输运性质。