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The electronic properties of Mo-doped LiFePO 4 and occupancy sites of Mo are investigated by employing the density functional theory plane-wave pseudopotential method. The calculated results show that Mo doping at Fe site has lower formation energy, which implies that Mo dopants prefer to occupy Fe sites within the LiFePO 4 lattice. Furthermore, the LiFe 1−3/12 Mo 1/12...
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