Using first-principles calculations within the generalized gradient approximation (GGA) +U framework, we investigate the effect of C doping on the structural and electronic properties of LiFePO 4 . The calculated formation energies indicate that C doped at O sites is energetically favoured, and that C dopants prefer to occupy O 3 sites. The band gap of the C doped material is much narrow than that of the undoped one, indicating better electro- conductive properties. To maintain charge balance, the valence of the Fe nearest to C appears as Fe 3+ , and it will be helpful to the hopping of electrons.
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机译：A Study of Substitution the Element of (La+3) on the Structural and Electrical Properties of the Compound Ferrite (垂势沁.汾没揃抽沁.汾没杉制沁.没遂椙栖水裾汾竏挺摄?锤汳)
机译：利用扫描穿隧显微镜探讨在硒化铟上未氧化表面和氧化表面之介面接合处的电子特性 =Scanning Tunneling Microscope study of InSe Surface Electronic Properties at the Fresh/Oxided Interface Junction
