Theoretical Study on Structural Stability of Fully Filled p-Type Skutterudites RETM4Sb12 (RE = Rare Earth; TM = Fe, Ru)

被引：23

作者：

Chen, Zhuo ^{[1
]}

Yang, Jiong ^{[1
,2
]}

Liu, Ruiheng ^{[1
]}

Xi, Lili ^{[1
]}

Zhang, Wenqing ^{[1
]}

Yang, Jihui ^{[2
]}

机构：

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

[2] Univ Washington, Mat Sci & Engn Dept, Seattle, WA 98195 USA

来源：

JOURNAL OF ELECTRONIC MATERIALS | 2013年 / 42卷 / 08期

基金：

中国国家自然科学基金;

关键词：

p-Type skutterudites; structural stability; ab initio; resonant rattling frequency; ELECTRICAL-TRANSPORT PROPERTIES; LATTICE THERMAL-CONDUCTIVITY; THERMOELECTRIC PROPERTIES; MAGNETIC-PROPERTIES; FILLING FRACTION; HIGH FIGURE; MERIT; SR; BA; ND;

D O I：

10.1007/s11664-013-2594-z

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

The structural stability of filled p-type skutterudites RETM4Sb12 (RE = rare earth; TM = Fe, Ru) was studied via ab initio calculations. Most of the RE metals (La-Ho and Yb) could be filled into the cages (voids) of Fe4Sb12 to form stable filled skutterudites. However, only a few RE metals (La-Nd and Eu) could be stably filled into the cage of Ru4Sb12-based skutterudites. Systematic analysis of bonding energy showed that the structural stability could be attributed to ionic radius and effective charge state differences of the RE fillers. Resonant rattling frequencies of the fillers in both Fe4Sb12- and Ru4Sb12-based skutterudites were also studied.

引用

页码：2492 / 2497

页数：6

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