Influence of the modified Becke-Johnson exchange potential on thermoelectric properties: Application to Mg2Si

被引：29

作者：

Boulet, Pascal ^{[1
]}

Record, Marie-Christine ^{[2
]}

机构：

[1] Univ Aix Marseille 1, Lab Chim Provence, LCP,Case MADIREL, UMR CNRS 6264, F-13397 Marseille 20, France

[2] Univ Aix Marseille 3, Inst Mat Microelect & Nanosci Provence, IM2NP, UMR CNRS 6242, F-13397 Marseille 20, France

来源：

JOURNAL OF CHEMICAL PHYSICS | 2011年 / 135卷 / 23期

关键词：

MAGNESIUM SILICIDE; SOLID-SOLUTIONS; SEMICONDUCTORS; MG2GE;

D O I：

10.1063/1.3666851

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The electronic and transport properties of Mg2Si are calculated using the density-functional and semi-classical Boltzmann transport theories. A detailed comparison of the efficiency of the Perdew, Burke, and Ernzerhof (PBE) and the modified Becke-Johnson (m-BJ) exchange potentials on the prediction of these properties is presented. We show that the m-BJ potential is able to predict the Mg2Si thermoelectric properties with better agreement with the experimental data than the PBE potential. These findings are correlated with a small modification of the valence orbitals of the materials and the opening of the gap. (C) 2011 American Institute of Physics. [doi:10.1063/1.3666851]

引用

页数：8

共 30 条

[1] Mechanically induced reaction for solid-state synthesis of Mg2Si and Mg2Sn [J].