Journal
PHYSICAL REVIEW LETTERS
Volume 100, Issue 3, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.100.036601
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We identify two general types of electronic behaviors for transition-metal impurities that introduce excess electrons in oxides. (i) The dopants introduce resonant states inside the host conduction band and produce free electrons; (ii) the dopants introduce a deep gap state that carries a magnetic moment. By combining electronic structure calculations, thermodynamic simulations, and percolation theory, we quantify these behaviors for the case of column V-B dopants in anatase TiO(2). Showing behavior (i), Nb and Ta dopants can convert the insulator TiO(2) into a transparent conductor. Showing behavior (ii), V dopants could convert nonmagnetic TiO(2) into a ferromagnet. Whether a dopant shows behavior (i) or (ii) is encoded in its atomic d orbital energy.
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