Eur. Phys. J. B (2012) 85: 138
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

Abstract

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 μ_B 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.