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《Journal of Atomic and Molecular Physics》 2013-06
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First-principles study of the electronic structures,mechanical and optical properties of BaZr_(0.5)Ti_(0.5)O_3

YANG Li-Juan;CUI Lei;ZHANG Zhao-Hui;WANG Fan;Department of basic courses,SuQian college;  
The electronic structure,mechanical and optical properties of BaZr0.5Ti0.5O3have been calculated by the first-principles method based on the density function theory with the generalized gradient approximation.The calculated results show that the crystal lattice constant of BaZr0.5Ti0.5O3is4.145925and it is an indirect-band-gap semiconductor.Furthermore,its valance band and conduction band are derived from the hybridization among the p-states of Ba,O atoms and the d states of the Ti,Zr atoms.Calculations of the mechanical properties show that:the crystal structure of BaZrO3and BaZr0.5Ti0.5O3are stable,the hardness for the system of BaZrO3crystal doped with Ti element becomes larger.The calculated optical properties show that the static dielectric constant is 4.20,and the absorption is mainly concentrated in the low energy region.The static refractive index is 2.00and the energy loss peak is located at 11.59eV.The above results offer thoretical data for the design and application of the material BaZr0.5Ti0.5O3.
【Fund】: 江苏省自然科学基金(BK2012460);; 江苏省高校自然科学基金(12KJB140011);; 宿迁市指导性科技计划项目(Z2010016);; 宿迁市科技创新专项资金项目(S201111)
【CateGory Index】: O469
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【Citations】
Chinese Journal Full-text Database 8 Hits
1 TAN Xin1,2,LI Yuqing2,LIU Xuejie2,XIN Zhenyang2,LI Zhi2,ZHANG Anping2 (1 School of Mechanical Engineering,Northeastern University,Shenyang 110819;2 School of Mechanical Engineering, Inner Mongolia University of Science & Technology,Baotou 014010);First-principles Study of Structure and Mechanical Properties of Hf_(1-x)Si_xN and HfSi_xN_(1-x)[J];Materials Review;2012-10
2 Mao Xiaoli1 Ge Yixian1 Ma Tao2 Zhang Jiahong1 1 Jiangsu Key Laboratory of Meteorological Observation and Information Processing,Nanjing University of Information Science and Technology,Nanjing,Jiangsu 210044,China2 Purple Mountain Observatory,Chinese Academy of Sciences,Nanjing,Jiangsu 210008,China;First-Principle of the Electronic Structure and Optical Property of LaBr_3 Under High Pressure[J];Acta Optica Sinica;2013-02
3 Wang Yuan Xu\ Zhong Wei Lie\ Wang Chun Lei\ Zhang Pei Lin (Department of Physics, Shandong University, Ji′nan 251000, China);First-principles study on tetragonal ferroelectric structure of PbFe_(0.5)Nb_(0.5)O_3[J];Acta Physica Sinica;2002-01
4 Yu Xiao 1) Luo Xiao-Guang 2) Chen Gui-Feng 1) Shen Jun 1) Li Yang-Xian 1) 1)(School of Materiasl Sciences and Engineering, Hebei University of Technology, Tianjin 300130, China)2)(College of Material Science and Engineering, Yanshan University, Qinhuangdao 066004, China);First principle calculation of structural, elastic and electronic properties of XHfO_3(X=Ba, Sr)[J];Acta Physica Sinica;2007-09
5 Kong Xiang-Lan1)Hou Qin-Ying2)Su Xi-Yu1) Qi Yan-Hua1)Zhi Xiao-Fen1)1)(College of Physics and Engineering,Qufu Normal University,Qufu 273165,China)2)(Library of Qufu Normal University,Qufu 273165,China);First-principles study of the electronic structure and optical properties of Ba_(0.5)Sr_(0.5)TiO_3[J];Acta Physica Sinica;2009-06
6 GU Fang~1,WANG Jun-Feng~1,CHEN Yun-Yun~1,LIU Qing-Quan~2,ZHANG Jia-Hong~2 (1.College of Physics & Optoelectronic Engineering,Nanjing University of Information Science & Technology,Nanjing 210044,China; 2.Jiangsu Key Laboratory of Meteorological Observation and Information Processing, Nanjing University of Information Science & Technology,Nanjing 210044,China);First-principles study on the electronic structures and optical properties of BaHfO_3 under high pressure[J];Journal of Atomic and Molecular Physics;2012-05
7 ZHANG Jia-Hong 1,YANG Zhen-Bo1,GU Fang 2,LIU Qing-Quan1, MAO Xiao-Li1,LI Min1 (1.College of Electronic & Information Engineering,Nanjing University of Information Science & Technology,Nanjing 210044,China; 2.School of Physics & Optoelectronic Engineering,Nanjing University of Information Science & Technology,Nanjing 210044,China);First-principles study of electronic structure and mechanical characteristics of doping BaHfO_3[J];Journal of Atomic and Molecular Physics;2013-03
8 MAO Xiao-Li 1,2,Yang Zhen-Bo1,ZHANG Jia-Hong1,2,GE Yi-Xian1,2(1.School of Electronic & Information Engineering,Nanjing University of Information Science & Technology,Nanjing 210044,China; 2.Jiangsu Key Laboratory of Meteorological Observation and Information Processing, Nanjing University of Information Science & Technology,Nanjing 210044,China);First-principles study on the crystal structures,elastic modulus and electronic structures of YPd_3X(X=B,C)[J];Journal of Atomic and Molecular Physics;2013-03
【Co-citations】
Chinese Journal Full-text Database 10 Hits
1 Hu Jieqiong,Xie Ming,Pan Yong,Liu Manmen,Zhang Jiming,Yang Youcai,Cui Hao,Chen Yongtai(State Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metals,Kunming Institute of Precious Metals,Kunming 650106,China);First Principles Study of Electronic Structure and Elastic Properties of RhZr_2[J];Rare Metal Materials and Engineering;2012-05
2 Lin Jiaqi Ni Haifang Wang Chen Lei Qingquan(Laboratory of Engineering Dielectri and Application of Ministry of Education,Harbin University ofScience and Technology,Harbin,Heilongjiang 150080,China);Poly (Ethylene Terephthalate) Electronic Structural and Optical Propertie from First Principles Calculations[J];Acta Optica Sinica;2010-11
3 Chen Yuhong;Lü Xiaoxia;Du Rui;Dong Xiao;Zhang Cairong;Kang Long;Luo Yongchun;State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials, Lanzhou University of Technology;;First Principles Study of H_2 Molecule Adsorption on Li_2NH(110) Surfaces[J];Rare Metal Materials and Engineering;2013-08
4 Xue Weidong~ a,b** , Li Yanrong~a, Yang Chun~a (a. College of Microelectronics and Solid State Electronics, University of Electronic Science and Technology of China, Chengdu 610054; b. Department of Chemistry, Sichuan Normal University, Chengdu 610066);First Principle Studies on Fine Structure for Ba_xSr_(1-x)TiO_3[J];Chinese Journal of Chemical Physics;2005-02
5 Du,Ruia,b Chen,Yuhong*,a,b Zhang,Zhilongb Wang,Weichaob Zhang,Caironga,bKang,Longa Luo,Yongchuna(a State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials,Lanzhou University of Technology,Lanzhou 730050)(b School of Science,Lanzhou University of Technology,Lanzhou 730050);First Principles Study of H_2 Molecule Adsorption on Li_3N(100) Surfaces[J];Acta Chimica Sinica;2011-10
6 REN Shang-kun, CAI Meng-qiu, HUANG Song-ling, JI Guang-bin, ZHANG Feng-ming, DU You-wei (National Laboratory of Solid State Microstructures, Jiangsu Provincial Laboratory for Nano-technology, Department of Physics, Nanjing University, Nanjing 210093, China);Effects of disorder of atoms on half-metallic character for NiMnSb compound[J];Journal of Jilin University (Science Edition);2004-04
7 ZHOU Yu-fang,ZHAO Ming-lei,CUI Bin(School of Physics and Microelectronics,Shandong University,Shandong Jinan 250100 PRC);Adding Some New Scientific Achievements in Optics Course[J];Jiangxi Science;2005-05
8 ZHANG Weihu~(1,2,3)),ZHANG Fuchun~(1,2,3)),ZHANG Zhiyong~(4)),YAN Junfeng~(4)) 1) Xi'an Institute of Optics and Precision Mechanics,Chinese Academy of Sciences,Xi'an 710068 2) Graduate University of Chinese Academy of Sciences,Beijing 100039 3) College of Physics & Electronic Information,Yan'an University,Yan'an 716000 4) Information Science and Technology Institution,Northwest University,Xi'an 710127;FIRST-PRINCIPLE ANALYSYS ON FINE STRUCTURE OF Pb_(0.5)Sr_(0.5)TiO_3[J];Acta Metallurgica Sinica;2009-02
9 XIANG Jian-ying1,2,HUANG Ji-hua1,CHEN Shu-hai1,LIANG Wen-jian1, ZHAO Xing-ke1,ZHANG Hua1(1.School of Materials Science and Engineering,University of Science and Technology Beijing,Beijing 100083,China;2.Southern Regional office of Nuclear and Radiation Safety,Ministry of Environment Protection,Shenzhen 518034,Guangdong China);First Principle Calculation of Elastic Constant and Minimum Thermal Conductivity of La_2Zr_2O_7 Ceramic[J];Journal of Aeronautical Materials;2012-05
10 ZHANG Jia-hong 1,LIU Qing-quan1,GU Fang2,LI Min1,MAO Xiao-li1,GE Yi-Xian1(Jiangsu Key Laboratory of Meteorological Observation and Information Processing1, College of Physics & Optoelectronic Engineering2,Nanjing University of Information Science & Technology,Nanjing 210044,P.R.China);Effect of the Uniaxial Strain on the Electronic Structures and Optical Properties of BaHfO_3[J];Science Technology and Engineering;2013-02
【Secondary Citations】
Chinese Journal Full-text Database 10 Hits
1 Gao Xin He Yuanjin(Department of Physics,Tsinghua University,Beijing 100084,China);Raman Spectrum of LaCl_3 and LaBr_3 Single Crystals in Different Temperatures[J];Acta Optica Sinica;2010-07
2 Cai Jianqiu1,2 Tao Xiangming2 Luo Haijun1,2 Jin Qingli1 Huang Yunmi11College of Physics and Electronic Information Engineering,Wenzhou University,Wenzhou,Zhejiang,325035 China2Department of Physics,College of Science,Zhejiang University,Hangzhou,Zhejiang 310027,China;Ab-initio Investigation of Anisotropic Optical Properties of Sr_2RuO_4[J];Acta Optica Sinica;2010-12
3 Yan Wanjun1,2 Zhou Shiyun1 Xie Quan2 Gui Fang1 Zhang Chunhong1 Guo Xiaotian1 1Physics and Electronic Science Depart ment,Anshun University,Anshun,Guizhou 561000,China 2Institute of New Type Optoelectronic Materials and Technology,College of Science,Guizhou University,Guiyang,Guizhou 550025,China;First Principles Study of Electronic Structure and Optical Properties for Co-doped β-FeSi_2[J];Acta Optica Sinica;2011-06
4 Li Chunxia1 Dang Suihu1,2 Zhang Keyan1 Tu Linjun1 1College of Physics and Electronic Engineering,Yangtze Normal University,Chongqing 408003,China 2College of Materials Science and Engineering,Taiyuan University of Technology,Taiyuan,Shanxi 030024,China;Influence of Pressure Effect on CdS Electronic Structure and Optical Properties[J];Acta Optica Sinica;2011-06
5 Yan Wanjun1,2 Zhou Shiyun1 Xie Quan2 Guo Benhua1 Zhang Chunhong1 Zhang Zhongzheng1(1Physics and Electronic Science Department,Anshun University,Anshun,Guizhou 561000,China 2Institute of New-Type Optoelectronic Materials and Technology,College of Science,Guizhou University, Guiyang,Guizhou 550025,China);Effect of Al Doping Concentration on Electronic and Optical Properties of CrSi_2[J];Acta Optica Sinica;2012-05
6 GAO Xin,HE Yuanjin (Department of Physics, Tsinghua University, Beijing 100084, China);MEASUREMENT AND CALCULATION OF MODULUS OF ELASTICITY FOR LaCl_3 AND LaBr_3 SINGLE CRYSTALS[J];Journal of the Chinese Ceramic Society;2010-05
7 TAN Xin1,2,LI Yuqing2,LIU Xuejie2,XIN Zhenyang2,LI Zhi2,ZHANG Anping2 (1 School of Mechanical Engineering,Northeastern University,Shenyang 110819;2 School of Mechanical Engineering, Inner Mongolia University of Science & Technology,Baotou 014010);First-principles Study of Structure and Mechanical Properties of Hf_(1-x)Si_xN and HfSi_xN_(1-x)[J];Materials Review;2012-10
8 Mao Xiaoli1 Ge Yixian1 Ma Tao2 Zhang Jiahong1 1 Jiangsu Key Laboratory of Meteorological Observation and Information Processing,Nanjing University of Information Science and Technology,Nanjing,Jiangsu 210044,China2 Purple Mountain Observatory,Chinese Academy of Sciences,Nanjing,Jiangsu 210008,China;First-Principle of the Electronic Structure and Optical Property of LaBr_3 Under High Pressure[J];Acta Optica Sinica;2013-02
9 GUI Qiang,ZHANG Chun-sheng,ZHANG Ming-rong,HANG Li-jun,FANG Zhen-yi,GE Yun-cheng(Beijing Industrial Technology Research Institute,Beijing 101111,China);Study on Crystal Growth and Scintillation Properties of Large-size CeCl_3 Doped LaBr_3 Crystal[J];Nuclear Electronics & Detection Technology;2011-11
10 ZHANG Jia-hong1,LIU Mei1,GU Fang2,TANG Chun-mei2(1.Department of Physics,Southeast University,Nanjing 210096,China;2.School of Sciences,NUST,Nanjing 210094,China);First-principles of Electronic Structure and Optical Properties of MgCNi_3[J];Journal of Nanjing University of Science and Technology(Natural Science);2007-02
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