Magnetic and electronic properties of 3d transition-metal-doped In2O3: An ab initio studyL. M. Huang1, C. Moysés Araújo1, 2 and R. Ahuja1, 2
1 Condensed Matter Theory Group, Department of Physics, Uppsala University Box 530, S-751 21, Uppsala, Sweden, EU
2 Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology S-100 44, Stockholm, Sweden, EU
received 2 June 2009; accepted in final form 16 July 2009; published July 2009
published online 18 August 2009
The magnetic and electronic properties of the transition metal (TM) (V, Cr, Mn, Fe, Co, Ni, Cu) doped In2O3 have been theoretically studied by using the density functional theory. When two TM ions are placed close to each other (TM-TM distance of about 3.4 Å), the ferromagnetic ordering is found to be the lowest-energy configuration. The only exception is Fe, which possesses a half-filled 3d band. However, for further separation distance of about 7.2 Å, only Co, Ni and Cu ions (having more than half-filled 3d band) still prefer the ferromagnetic orientation, while V, Cr, or Mn ions (having less than half-filled 3d band) prefer antiferromagnetic ordering. The energies of the 3d band for TM ions show a decrease with increasing TM atomic number. For V, Cr and Mn, the 3d bands are merged with the conduction band, and show less hybridization with the host valence band; while for Co, Ni and Cu, the 3d bands show strong hybridization with the host valence band mainly formed by the oxygen 2p state. In this situation, polarized holes are formed on the oxygen sites close to the TM ions. Moreover, V-doped In2O3 is found to meet the requirements for a strong donor-mediated ferromagnetism.
75.50.Pp - Magnetic semiconductors.
71.15.Mb - Density functional theory, local density approximation, gradient and other corrections.
76.30.Fc - Iron group (3d) ions and impurities (Ti–Cu).
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