Transport coefficients from first-principles calculations

被引：704

作者：

Scheidemantel, TJ

Ambrosch-Draxl, C

Thonhauser, T

Badding, JV

Sofo, JO

机构：

[1] Penn State Univ, Dept Phys, University Pk, PA 16802 USA

[2] Graz Univ, Inst Theoret Phys, A-8010 Graz, Austria

[3] Penn State Univ, Dept Chem, University Pk, PA 16802 USA

[4] Penn State Univ, Mat Res Inst, University Pk, PA 16802 USA

[5] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA

来源：

PHYSICAL REVIEW B | 2003年 / 68卷 / 12期

关键词：

D O I：

10.1103/PhysRevB.68.125210

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页数：6

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