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《Acta Physica Sinica》 2011-01
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Electronic structure and optical properties of rare earth element (Y,La) doped in ZnO

Wu Yu-Xi1) Hu Zhi-Xiang1) Gu Shu-Lin2) Qu Li-Cheng1) Li Teng3) Zhang Hao1) 1)( Department of Physics,College of Sciences,China University of Mining and Technology,Xuzhou 221116,China) 2)(Department of Physics & National Laboratory of Solid State Microstructures,Nanjing University,Nanjing 210093,China) 3)(Department of Aviation Ammunition,Xuzhou Air Force College,Xuzhou 221000,China)  
The geometrical structures,band structures,density of states(DOS) and optical properties of undoped and doped rare earth elements( Y,La) in ZnO have been calculated from the first principles of plane wave ultra-soft pseudo-potential method based on density functional theory. After doping,the stability of structures are enhanced and the band gap becomes wider. When doped with Y ( La),the Fermi energy of the system goes into the conduction band,the system shows metallicity and transforms into degenerate semiconductor. Furthermore,the change of optical properties after doping have been analyzed.
【Fund】: 国家自然科学基金重点项目(批准号:60990312);; 中国矿业大学科研基金(批准号:OK4523)资助的课题~~
【CateGory Index】: O474
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