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The electronic structure and optical properties for the (U,Th)O2 compound are systematically studied by employing the Heyd–Scuseria–Ernzerh method (HSE) of screened hybrid density functional. The electronic band gap of (U,Th)O2 is predicted to be 3.06 eV, in the middle of the values of UO2 and ThO2. Based on wavefunction analysis, we conclude (U,Th)O2 to be a Mott insulator in its ground state. The...
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