Filling fraction limits for rare-earth atoms in CoSb_3: An ab initio approach

摘要

Filling fraction limits (FFLs) of rare-earth (RE) impurities in the lattice voids of CoSb_3 are studied by ab initio density 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 CoSb_3. The reasons for the relatively high FFLs of Yb and Eu are also discussed.