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《Acta Optica Sinica》 2008-07
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Study on First Principle of Optical Property of Oxygen Vacancy-Doped Anatase TiO_2

Hou Qingyu Zhang Yue Zhang Tao(School of Material Science & Engineering,Beijing University of Aeronaustics and Astronautics,Beijing,100083,China)  
The effect of oxygen vacancy in anatase TiO2 crystal on the optical property was studied by using the plane waves ultrasoft pseudopotential technique,which was based on density functional theory.The crystal structure of anatase with oxygen vacancies was optimized by using the first principle.Then electronic-state density,complex refractive index,dielectric functions and absorption spectra in pure and oxygen doped anatase TiO2 crystal were calculated.By comparing the results,we find there are some changes in electronic structure,which lead to a change of the interaction between electrons. The Fermi surface of the total density of states(TDOS) extends into the conducting band,and causes Mott phase transformation,and the Ti 3d state of the anatase crystal of TiO2 at-6.097 eV shows new split peaks.Positions of imaginary part of dielectric functions and real part of the absorption spectrum and complex refractive index are identified,showing there are inner relations between them,which are related to the state density of the electrons.By theoretical analysis and calculation,we find that the imaginary part of dielectric functions and the peak position of absorption spectrum are caused by the relaxation effect,meanwhile the height of the peaks is related to the transition probability of the electrons,and anisotropism of the crystal is determined by its symmetry structure of crystal.
【Fund】: 国家自然科学基金(50436040)资助课题
【CateGory Index】: TN304.2
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【Citations】
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【Co-citations】
Chinese Journal Full-text Database 10 Hits
1 Zheng Yongping1,Chen Zhigao1,Lu Yu1,Wu Qingyun1,Weng Zhenzhen2,and Huang Zhigao1,2,(1 Department of Physics,Fujian Normal University,Fuzhou 350007,China)(2 Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences,Fuzhou 350002,China);Influence of Be-Doping on Electronic Structure and Optical Properties of ZnO[J];Journal of Semiconductors;2008-12
2 LIAN Jingbao1,LI Xing2,XIAO Bing3,LI Xiaodong1,SUN Xudong1(1 Key Lab for Anisotropy and Texture of Materials Ministry of Education,Northeastern University,Shenyang 110004;2 College of Science,Shenyang Jianzhu University,Shenyang 110168;3 School of Materials Science and Engineering,Xi'an Jiaotong University,Xi'an 710049);Research on Electronic Structure and Optical Properties of La_2_O2S Using First-principles Method[J];Materials Review;2008-08
3 Li Dongbo,Wei Qinshuai,Liu Huan,Chen Xiaobin(Faculty of Materials and Metallurgical Engineering,Kunming University of Science and Technology,Kunming 650093,China);Principles study on band structure and DOS of MgB_2(001)[J];Cryogenics and Superconductivity;2008-06
4 CHEN Jian-hua1,ZHANG Hui-peng2,WANG Jian-guo3,ZENG Xiao-qin2(1.College of Resources and Metallurgy,Guangxi University,Nanning 530004,China; 2.College of Chemistry and Chemical Engineering,Guangxi University,Nanning 530004,China;3.College of Chemical Engineering and Materials Science,Zhejiang University of Technology,Hangzhou 310032,China);First-principles study of effect of Ag doping on properties of anatase TiO_2[J];Journal of Guangxi University(Natural Science Edition);2009-02
5 Zhang Fuchun~(1,2) Deng Zhouhu~2 Yan Junfeng~2 Zhang Zhiyong~21 College of Physics & Electronics,Yan'an University,Yan'an 7160002 School of Information Science and Technology,Northwest University,Xi'an 710069;First-Principles Calculation of Electronic Structure and Optical Properties of ZnO[J];Acta Optica Sinica;2006-08
6 Li Enling1 Ma Deming1 Ma Hong1 Wang Xuewen2 Wang Xue1 Yuan Yongxia1(1 Science School,Xi'an University of Technology,Xi'an 710048 2 School of Information Science and Technology,Northwestern University,Xi'an 710069);Study on Structure and Photoelectron Spectroscopy about Si_(n-1)N and Si_(n-2)N_2(n=3~8) Ion Clusters[J];Acta Optica Sinica;2007-11
7 Niu Jiangang1 Zhao Wuzhou1 Gao Wei1 Wang Cuibiao1 Sun Weilian21College of Quality and Technical Supervision,Hebei University,Baoding,Hebei 071051,China2Mechanical and Electronic Engineering College,Hebei Agriculture University,Baoding,Hebei 071001,China;Calculations on Optical Properties of Cubic TiBN[J];Acta Optica Sinica;2008-02
8 Cheng Zhengze(The School of Electronic and Information Engineering,Xianning University,Xianning,Hubei 437005,China);First-Principles Study on Electronic Structure and Optical Properties of Aragonite (CaCO_3)[J];Acta Optica Sinica;2008-11
9 ZHAO Hongjian1,2,XUE Jingwen1,ZHOU Juehui1,ZHAO Hongwei2(1 Department of Materials Science and Engineering,Zhejiang University,Hangzhou 310027;2 College of Mechanical Scienceand Engineering,Jilin Univesity,Changchun 130032);First-principles Study of Band Structure and Optical Properties of InP[J];Materials Review;2009-16
10 Li Huixue1 Xu Hengxia1 Li Zhifeng1 Wang Xiaofeng1 Dong Xiaoning1Yuan Kun1 Zhu Yuancheng1 Xiao Tai21Biochemical College,Tianshui Normal University,Tianshui,Gansu 741000,China 2 College of Chemical & Engineering,Northwest Normal University,Lanzhou,Gansu 730070,China;Crystal Structure and Photoelectric Properties of 3-Phenyl-6-(4-Methylphenyl)-1,2,4-Triazolo-1,2,4-Triazine[J];Acta Optica Sinica;2009-01
【Co-references】
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1 Ye Hong-Gang Chen Guang-De Zhu You-Zhang Zhang Jun-Wu(Department of Applied Physics, Xi'an Jiaotong University, Xi'an 710049, China);First principle study of the native defects in hexagonal aluminum nitride[J];Acta Physica Sinica;2007-09
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