标题: 如何定量计算材料电子电导率？ [打印本页] 作者Author: wyq 时间: 2019-4-2 21:38 标题: 如何定量计算材料电子电导率？ 如何通过VASP计算的能带图和态密度图或者其他输出结果，不仅仅是定性地从带隙判断，而是定量或半定量计算材料电子电导率？用什么公式呢？初学者望指教，谢谢啦。 作者Author: Novice 时间: 2019-4-3 08:25
不知道你是不是想计算电子迁移率？如果是的话，可以参考一下http://bbs.keinsci.com/thread-11113-1-1.html作者Author: wuhuawujiu 时间: 2019-4-3 09:54
BoltzTraP is a program for calculating the semi-classic transport coefficients.
BoltzTrap2 is a modern implementation of the smoothed Fourier interpolation algorithm for electronic bands that formed the base of the original and widely used BoltzTraP code. One of the most typical uses of BoltzTraP is the calculation of thermoelectric transport coefficients as functions of temperature and chemical potential in the rigid-band picture. However, many other features are available, including 3D plots of Fermi surfaces based on the reconstructed bands.