Predication of an ultrahigh filling fraction for K in CoSb3
Predication of an ultrahigh filling fraction for K in CoSb3
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DOI：
10.1063/1.2348760
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发表时间：
2006-09
影响因子：
4
通讯作者：
W. Zhang;X. Shi;Z. Mei;Yuzhuan Xu;L. Chen;Jihui Yang;G. Meisner
中科院分区：
文献类型：
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作者：
W. Zhang;X. Shi;Z. Mei;Yuzhuan Xu;L. Chen;Jihui Yang;G. Meisner
用第一性原理方法研究了方钴矿CoSb 3中钾的填充分数极限。FFL是通过使反应的形成能最小化而得到的，该反应包括当将K掺杂到CoSb 3中时形成填充的方钴矿KyCo 4Sb 12和潜在的第二相KSb和CoSb 2。计算结果表明，K在CoSb_3中的填充率高达60%以上，而Sr、Ba、Ca、La、Ce、Eu和Yb等填料的填充率则低于K。Shi等人，物理修订信函95，185503（2005）]。在何种程度上，这影响了K-填充方钴矿的热电性能进行了讨论。
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 et al., Phys. Rev. Lett. 95, 185503 (2005)]. The extent to which this affects the thermoelectric properties of K-filled skutterudites is discussed.