Eur. Phys. J. B (2013) 86: 362
https://doi.org/10.1140/epjb/e2013-31162-9

Regular Article

First principles study on magnetic properties in ZnS doped with palladium

¹ School of Physics and Microelectronics and Key Lab for Micro-Nano Physics and Technology of Hunan Province, Hunan University, Changsha 410082, P.R. China
² Department of Physics and Electronics Science, Hengyang Normal University, Hengyang 422008, P.R. China
³ Department of Physics and Mathematics, Hunan Institute of Engineering, Xiangtan 411104, P.R. China

^a e-mail: llwang@hnu.edu.cn
^b e-mail: xiaowenzhi@hnu.edu.cn

Received: 31 December 2012
Received in final form: 8 April 2013
Published online: 28 August 2013

Abstract

The electronic structures and magnetic properties in zinc-blende structure ZnS doped with nonmagnetic noble metal palladium have been investigated by means of density functional theory (DFT) calculations employing the generalised gradient approximation (GGA) and the GGA plus Hubbard U (GGA + U). Both the GGA and GGA + U methods demonstrate half-metallicity in Pd-doped ZnS with total magnetic moments of about 2.0μ_B per supercell. The half-metallic ferromagnetism stems from the hybridisation between Pd-4d and S-3p states and could be attributed to a double-exchange mechanism. These results suggest a recipe for obtaining a promising dilute magnetic semiconductor by doping nonmagnetic 4d elements in ZnS matrix.