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《Journal of Shaanxi Normal University(Natural Science Edition)》 2012-04
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Electronic structure and optical properties of Mg doped ZnO by first-principles calculation

SHI A-man,QU Shi-xian(College of Physics and Information Technology, Shaanxi Normal University,Xi′an 710062,Shaanxi,China)  
Under the general gradient approximation,the band structure,electronic density of states,charge density and optical properties of Mg doped ZnO have been investigated by the first-principles calculation based upon density functional theory.The calculated results show that the substitution of Zn atom by Mg induce obvious changes in the electronic structure of ZnO.The absorption coefficient and dielectric function changes with the variation of the concentration of Mg atoms in the high and low energy ranges since the electronic distribution of Mg atom is different from that of the Zn atoms.At the same time,the reflectivity and loss function have same changes.The band gap increases and the absorption edge exhibits a blue shift when the concentration of Mg atoms increases in the Mg doped ZnO.Some new absorption peaks are observed in the high energy region.Moreover the doping not only changes the intensity of the optical properties,but have a certain impact on the energy level spacing.
【Fund】: 国家自然科学基金资助项目(20109865)
【CateGory Index】: O471.5
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