Predication of an ultrahigh filling fraction for K in CoSb3

被引：25

作者：

Zhang, W. ^{[1
]}

Shi, X.

Mei, Z. G.

Xu, Y.

Chen, L. D.

Yang, J.

Meisner, G. P.

机构：

[1] Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, Shanghai 200050, Peoples R China

[2] Gen Motors R&D Ctr, Mat & Proc Lab, Warren, MI 48090 USA

来源：

APPLIED PHYSICS LETTERS | 2006年 / 89卷 / 11期

基金：

中国国家自然科学基金;

关键词：

D O I：

10.1063/1.2348760

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The filling fraction limit (FFL) for potassium in skutterudite CoSb3 has been investigated by first-principles methods. The FFL is derived by minimizing the formation energy of a reaction that includes the formation of both the filled skutterudite KyCo4Sb12 and the potential secondary phases KSb and CoSb2 when doping K into CoSb3. Our calculations show that K has an ultrahigh filling fraction up to more than 60% in CoSb3, as compared with those of previously reported fillers such as Sr, Ba, Ca, La, Ce, Eu, and Yb [X. Shi , Phys. Rev. Lett. 95, 185503 (2005)]. The extent to which this affects the thermoelectric properties of K-filled skutterudites is discussed. (c) 2006 American Institute of Physics.

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