Volume 87, Number 2, July 2009
|Number of page(s)||5|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||18 August 2009|
Magnetic and electronic properties of 3d transition-metal-doped In2O3: An ab initio study
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
Accepted: 16 July 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 band. However, for further separation distance of about 7.2 Å, only Co, Ni and Cu ions (having more than half-filled band) still prefer the ferromagnetic orientation, while V, Cr, or Mn ions (having less than half-filled band) prefer antiferromagnetic ordering. The energies of the band for TM ions show a decrease with increasing TM atomic number. For V, Cr and Mn, the bands are merged with the conduction band, and show less hybridization with the host valence band; while for Co, Ni and Cu, the bands show strong hybridization with the host valence band mainly formed by the oxygen 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.
PACS: 75.50.Pp – Magnetic semiconductors / 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections / 76.30.Fc – Iron group () ions and impurities (Ti–Cu)
© EPLA, 2009
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