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Journal of Electronic Materials

, Volume 42, Issue 8, pp 2492–2497 | Cite as

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

  • Zhuo Chen
  • Jiong Yang
  • Ruiheng Liu
  • Lili Xi
  • Wenqing Zhang
  • Jihui Yang
Article

Abstract

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.

Keywords

p-Type skutterudites structural stability ab initio resonant rattling frequency 

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Copyright information

© TMS 2013

Authors and Affiliations

  • Zhuo Chen
    • 1
  • Jiong Yang
    • 1
    • 2
  • Ruiheng Liu
    • 1
  • Lili Xi
    • 1
  • Wenqing Zhang
    • 1
  • Jihui Yang
    • 2
  1. 1.State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of CeramicsChinese Academy of SciencesShanghaiChina
  2. 2.Materials Science and Engineering DepartmentUniversity of WashingtonSeattleUSA

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