Journal
JOURNAL OF ELECTRONIC MATERIALS
Volume 42, Issue 8, Pages 2492-2497Publisher
SPRINGER
DOI: 10.1007/s11664-013-2594-z
Keywords
p-Type skutterudites; structural stability; ab initio; resonant rattling frequency
Categories
Funding
- National Basic Research Program of China [2007CB607500]
- National Natural Science Foundation of China [11179013, 1100421, 50825205, 51028201, 50821004]
- Science Foundation for Youth Scholar of State Key Laboratory of High Performance Ceramics and Superfine Microstructures [SKL201004]
- CAS/SAFEA International Partnership Program for Creative Research Teams
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available
Share Paper
