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    Electronic Structures and Magnetism of Rutile TiO2 with Vacancy Defects from First Principles: GGA + U Calculations

    The magnetism and the electronic structures of vacancy defects in rutile TiO2 crystals are calculated by using the first-principles projector augmented wave pseudopotential way. O single vacancy does not show mag...

    D. X. Li, R. Q. Li, Y. Chen, J. Yang… in Journal of Superconductivity and Novel Mag… (2017)