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First principles study on magnetic properties in ZnS doped with palladium

  • Jian-Ping Tang
  • Ling-Ling WangEmail author
  • Wen-Zhi XiaoEmail author
  • Xiao-Fei Li
Regular Article

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.

Keywords

Solid State and Materials 

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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2013

Authors and Affiliations

  1. 1.School of Physics and Microelectronics and Key Lab for Micro-Nano Physics and Technology of Hunan ProvinceHunan UniversityChangshaP.R. China
  2. 2.Department of Physics and Electronics ScienceHengyang Normal UniversityHengyangP.R. China
  3. 3.Department of Physics and MathematicsHunan Institute of EngineeringXiangtanP.R. China

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