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We have investigated the structural, electronic, magnetic properties and chemical bonding of N-doped rutile TiO2 by a first-principles ultrasoft pseudopotential of the plane-wave within the density-functional theory (DFT). We find the polarized holes above the Fermi level by 1.058eV, indicating that the magnetic coupling is mediated by the deep hole doping. The asymmetrical spin of N-2p states are...
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