Abstract
First-principles calculations have been performed to study the structural, energetic, and electronic properties of δ-Re6MO12 (Re = Ho, Gd, Y; M = U, W). The calculated results indicated that the energetic tendencies for the formation of Frenkel-pair defects of δ-Re6MO12 are consistent with the experimental results, and the Frenkel-pair defects have a significant influence on radiation-induced phase transformation. Density of states (DOS) analysis showed hybridizations between W 5d and O 2p states in Y6WO12 and between U 6d and O 2p states in Re6UO12 (Re = Ho, Gd, Y) are observed, but the interaction ⟨M-O⟩ orbital is much stronger in Re6UO12 (Re = Ho, Gd, Y) than that in Y6WO12. Bader charge analysis revealed that ⟨U-O⟩ bond in Re6UO12 (Re = Ho, Gd, Y) is more covalent than ⟨W-O⟩ bond in Y6WO12. It was proposed that ⟨M-O⟩ bond may play a more significant role in determining their radiation tolerance.
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