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
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 2.0μB 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.
Key words: Solid State and Materials
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag, 2013