Abstract:Crystal structure, electronic properties, and stability of anatase and rutile Nb-doped TiO2 (Nb:TiO2) compounds with different doping concentrations are studied by the combination of GGA and GGA+U methods within the density functional theory based first-principle calculation. And the main research work and contents are listed as follows: The anatase Nb:TiO2 appears as a degenerated semiconductor which behaves as an intrinsic metal. Its metallic property arises from Nb substitution into the Ti site, providing e… Show more
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