naa a22 4500 510804187 CHVBK 20180411083409.0 cr unu---uuuuu 180411e20130801xx s 000 0 eng 10.1007/s11664-013-2594-z doi (NATIONALLICENCE)springer-10.1007/s11664-013-2594-z Theoretical Study on Structural Stability of Fully Filled p -Type Skutterudites RE TM4Sb12 ( RE =Rare Earth; TM=Fe, Ru) [Elektronische Daten] [Zhuo Chen, Jiong Yang, Ruiheng Liu, Lili Xi, Wenqing Zhang, Jihui Yang] The structural stability of filled p-type skutterudites RETM4Sb12 (RE=rare earth; TM=Fe, Ru) was studied via abinitio 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. TMS, 2013 p -Type skutterudites nationallicence structural stability nationallicence ab initio nationallicence resonant rattling frequency nationallicence Chen Zhuo State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, 1295 Dingxi Road, 200050, Shanghai, China aut Yang Jiong State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, 1295 Dingxi Road, 200050, Shanghai, China aut Liu Ruiheng State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, 1295 Dingxi Road, 200050, Shanghai, China aut Xi Lili State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, 1295 Dingxi Road, 200050, Shanghai, China aut Zhang Wenqing State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, 1295 Dingxi Road, 200050, Shanghai, China aut Yang Jihui Materials Science and Engineering Department, University of Washington, 98195-2120, Seattle, WA, USA aut Journal of Electronic Materials Springer US; http://www.springer-ny.com 42/8(2013-08-01), 2492-2497 0361-5235 42:8<2492 2013 42 11664 https://doi.org/10.1007/s11664-013-2594-z text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11664-013-2594-z text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Chen Zhuo State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, 1295 Dingxi Road, 200050, Shanghai, China aut NATIONALLICENCE 700 1- Yang Jiong State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, 1295 Dingxi Road, 200050, Shanghai, China aut NATIONALLICENCE 700 1- Liu Ruiheng State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, 1295 Dingxi Road, 200050, Shanghai, China aut NATIONALLICENCE 700 1- Xi Lili State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, 1295 Dingxi Road, 200050, Shanghai, China aut NATIONALLICENCE 700 1- Zhang Wenqing State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, 1295 Dingxi Road, 200050, Shanghai, China aut NATIONALLICENCE 700 1- Yang Jihui Materials Science and Engineering Department, University of Washington, 98195-2120, Seattle, WA, USA aut NATIONALLICENCE 773 0- Journal of Electronic Materials Springer US; http://www.springer-ny.com 42/8(2013-08-01), 2492-2497 0361-5235 42:8<2492 2013 42 11664 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer