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《Acta Physica Sinica》 2013-04
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First principles study on the electronic and optical properties of ZnO doped with rare earth

Li Hong-Lin 1) Zhang Zhong 1) Lu¨ Ying-Bo 2) Huang Jin-Zhao 1) Zhang Ying 1) Liu Ru-Xi 1) 1)(School of Physics and Technology,University of Jinan,Jinan 250022,China) 2)(School of Space Science and Physics,Shandong University at Weihai,Weihai 264209,China)  
In this paper we use first-principles full potential linearized augmented plane wave method to investigate the band structure,density of states as well as the optical properties of ZnO,intrinsic and doped separately with Er and Gd.We find that dut to the carriers contributed by the introduced impurity atoms of rare earth(RE),the electrical conductivity of the system is improved and the Fermi level has an upward shift to the conduction band.The data show that due to the doping of RE,there appear the new electron occupied states around the Fermi level.This is formed by the states of Er-4f and Gd-4f.Meanwhile,intrinsic ZnO and doped structures are obviously different.For the optical properties,the absorption coefficient and reflectivity of rare earth doped ZnO are higher than those of intrinsic ZnO in visible region and the energy loss spectra of RE doped ZnO structure present red-shift.
【Fund】: 山东省科技发展计划(批准号:2009GG2003028);; 国家自然科学基金青年科学基金(批准号:11104114)资助的课题~~
【CateGory Index】: O469
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