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The structure, stability and electron conductivity of LiVPO4F covered by MoS2 were investigated by a first-principles method based on density functional theory. Calculations show that the low-index LiVPO4F (010) surface exposing Li and O atoms is the lowest energy surface. The formation of a new surface-state near the Fermi level reduces the band gap of the LiVPO4F surface compared to that of the...
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