Generalized Gradient Approximation $+U$ Study for Metallization Mechanism of Niobium-Doped Anatase Titanium Dioxide

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概要

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• I investigated the metallization mechanism of niobium(Nb)-doped anatase titanium dioxide (TiO2). There are recent calculations for Nb-doped TiO2 using the local density approximation (LDA) or generalized gradient approximation (GGA) method. I performed GGA+$U$ calculations to solve the problem. The obtained band gap and the defect state are expected to be improved by the GGA+$U$ method. I calculated the electronic structures of undoped, one-Nb-doped, and two-Nb-doped TiO2 per supercell. It was found that metallization is caused not by Mott transition with an overlap between the impurity and conduction bands but by the direct doping of an excess electron of Nb to the hybridized bands consisting mainly of Ti and Nb d-orbitals.

• 2010-05-25

著者

• Orita Nozomi

  National Institute Of Advanced Industrial Science And Technology (aist)

• Nozomi Orita

  National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568, Japan

関連論文

• Mechanism for Lower Resistivity of Niobium-Doped Anatase Titanium Dioxide Obtained in Oxygen-Reduced Atmosphere: Investigation by Generalized Gradient Approximation $+U$ Method
• Generalized Gradient Approximation $+U$ Study for Metallization Mechanism of Niobium-Doped Anatase Titanium Dioxide
• Ab Initio Study for Site Symmetry of Phosphorus-Doped Diamond
• Reply to ``Comment on `Generalized Gradient Approximation +U Study for Metallization Mechanism of Niobium-Doped Anatase Titanium Dioxide' ''

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