https://doi.org/10.1140/epjb/e2012-20848-1
Regular Article
Half-metallicity in Rh-doped TiO2 from ab initio calculations
1
Department of Physics, Zunyi Normal College, Zunyi
563002, P.R.
China
2
School of Physics and Microelectronics, Hunan
University, Changsha
410082, P.R.
China
3
Department of Physics and Mathematics, Hunan Institute of
Engineering, Xiangtan
411104, P.R.
China
a
e-mail: xiaowenzhi@hnu.edu.cn
Received: 17 October 2011
Received in final form: 9 February 2012
Published online: 26 April 2012
First-principles calculations based on density functional theory (DFT) are performed to study the electronic structures and magnetic properties of Rh-doped TiO2 crystals. The hybridization between Rh-4d and O-2p results in Rh becoming ferromagnetic with a magnetic moment of about 1.0 μB per supercell. The Rh-doped TiO2 system exhibits half-metallic ferromagnetism based both DFT and DFT + U. The strong ferromagnetic couplings between local magnetic moments can be attributed to both the p-d hybridization and double-exchange mechanisms, as well as superexchange interaction. These results suggest an alternative approach to achieve promising dilute magnetic semiconductors by doping non-magnetic transition metals in a TiO2 host.
Key words: Solid State and Materials
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag, 2012