CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 2010, Vol. 27 ›› Issue (2): 293-298.

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Electronic Properties of Mn Doping ZnS(001) Surfaces

LI Lei, LI Dan, LIU Shiyong, ZHAO Yi   

  1. Department of Physics, Beijing Jiaotong University, Beijing 100044, China
  • Received:2008-11-17 Revised:2009-06-22 Online:2010-03-25 Published:2010-03-25

Abstract: First principle calculations are made to study formation energies, partial DOS and magnetic moment of three typical surfaces of ZnS(001):Mn. Two interstitial locations are found more stable as comparing formation energies of Mn at three different locations on ZnS(001):Mn surface. Density of states and electron charge density of three reconstructions in ZnS(001):Mn surface are analyzed. It is found that p-d hybridization between spin up Mn-3d and S-3p orbital exists in three ZnS(001):Mn surface models. The p-d mixing is the strongest as Mn is at substituted location. Since spin down Mn-3d states are relatively local, it is shown that mixing between spin down Mn-3d and S-3p is less. Magnetic moments per supercell are calculated for three surfaces.

Key words: first principles calculations, ZnS(001):Mn, density of states, p-d hybridization

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