Calculation of Quantum Chemistry for Mg-Si Based Thermoelectric Material

CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 2004, Vol. 21 ›› Issue (5): 439-442.

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Calculation of Quantum Chemistry for Mg-Si Based Thermoelectric Material

JIANG Hong-yi, LIU Qiong-zhen, ZHANG Lian-meng, MIN Xin-min

Department of Material Science and Engineering, Wuhan University of Technology, Wuhan 430070, China

Received:2003-05-19 Revised:2004-01-18 Online:2004-09-25 Published:2004-09-25

Abstract

Abstract: Doping of moderate elements Sb,Te,Ag,Cu can greatly improve the thermoelectric properties of Mg₂Si. For explaning the experimental result,a calculable model is presented.It applies DV-Xα quantum chemistry computation to reveal the micro-structure information, such as the covalent bond grade and the density of state. The calculated results imply that the covalent bond grade of Mg-Si are decreased and the forbidden gaps become narrower after doping. This results appears to be consistent with the experiments.

Key words: thermoelectric conversion effect, Mg₂Si, doping, quantum chemistry computation

CLC Number:

O641

JIANG Hong-yi, LIU Qiong-zhen, ZHANG Lian-meng, MIN Xin-min. Calculation of Quantum Chemistry for Mg-Si Based Thermoelectric Material[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2004, 21(5): 439-442.

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Calculation of Quantum Chemistry for Mg-Si Based Thermoelectric Material

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