Transport coefficients from first-principles calculations
Transport coefficients from first-principles calculations
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DOI：
10.1103/physrevb.68.125210
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发表时间：
2003-09-15
影响因子：
3.7
通讯作者：
Sofo, JO
中科院分区：
文献类型：
--
作者：
Scheidemantel, TJ;Ambrosch-Draxl, C;Sofo, JO
我们提出了一种从第一性原理计算模型传输系数的方法。我们介绍的输运分布，其中包含所有的电子信息和输运系数可以很容易地计算。我们用这种方法分析了Bi_2Te_3晶体，计算了它的输运系数，并与实验进行了比较。输运分布提供了一个更好的洞察输运性能和电子结构之间的关系，是一个有价值的工具，在寻找改进的热电材料。
We present a method of modeling transport coefficients from first-principles calculations. We introduce the transport distribution that contains all electronic information and from which transport coefficients can easily be calculated. We use this method to analyze Bi2Te3 and calculate its transport coefficients for a comparison with experiment. The transport distribution gives an improved insight into the relationship between transport properties and electronic structure and is a valuable tool in the search for improved thermoelectric materials.