Filling fraction limits for rare-earth atoms in CoSb3 : An ab initio approach
Filling fraction limits for rare-earth atoms in CoSb3 : An ab initio approach
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DOI：
10.1103/physrevb.74.153202
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发表时间：
2006-10
影响因子：
3.7
通讯作者：
Z. Mei;W. Zhang;L. Chen;Jijun Yang
中科院分区：
文献类型：
--
作者：
Z. Mei;W. Zhang;L. Chen;Jijun Yang
Filling fraction limits (FFLs) of rare-earth (RE) impurities in the lattice voids ofare studied byab initiodensity functional calculations. Our calculations reveal that the FFL decreases rapidly from La to Sm, and becomes zero from Gd to Lu, with the exception of Eu and Yb which exhibit relatively high FFLs (0.44 for Eu and 0.30 for Yb). The zero FFL for the heavy RE atoms is attributed to the fact that the formation energies of the corresponding secondary phases are lower than those for filling an isolated impurity into the voids of. The reasons for the relatively high FFLs of Yb and Eu are also discussed.
