First principles study on electronic structure and optical properties of quaternary arsenide oxides YZnAsO and LaZnAsO  

作　　者：施毅敏 叶绍龙 

机构地区：[1]Department of Basic Teaching,Hunan Institute of Technology [2]School of Metallurgical Science and Engineering,Central South University

出　　处：《Journal of Central South University》2011年第4期998-1003,共6页中南大学学报（英文版）

基　　金：Project(50474051) supported by the National Natural Science Foundation of China

摘　　要：The electronic structure and optical properties of the tetragonal phase quaternary arsenide oxides YZnAsO and LaZnAsO were studied using density-functional theory(DFT) within generalized gradient approximation(GGA).The band structure along the higher symmetry axes in the Brillouin zone,the density of states(DOS) and the partial density of states(PDOS) were presented.The calculated energy band structures show that both YZnAsO and LaZnAsO are indirect gap semiconductors with band gap of 1.173 1 eV and 1.166 5 eV,respectively.The DOS and PDOS show the hybridization of Y-O/La-O atom orbits and Zn-As atom orbits.The dielectric function,reflectivity,absorption coefficient,refractive index,electron energy-loss function and optical conductivity were presented in an energy range from 0 to 25 eV for discussing the optical properties of YZnAsO and LaZnAsO.The electronic structure and optical properties of the tetragonal phase quaternary arsenide oxides YZnAsO and LaZnAsO were studied using density-functional theory （DFT） within generalized gradient approximation （GGA）. The band structure along the higher symmetry axes in the Brillouin zone, the density of states （DOS） and the partial density of states （PDOS） were presented. The calculated energy band structures show that both YZnAsO and LaZnAsO are indirect gap semiconductors with band gap of 1.173 1 eV and 1.166 5 eV, respectively. The DOS and PDOS show the hybridization of Y-O/La-O atom orbits and Zn-As atom orbits. The dielectric function, reflectivity, absorption coefficient, refractive index, electron energy-loss function and optical conductivity were presented in an energy range from 0 to 25 eV for discussing the optical properties of YZnAsO and LaZnAsO.

关 键 词：YZnAsO/LaZnAsO density-functional theory generalized gradient approximation electronic structure optical properties 

分 类 号：O482.3[理学—固体物理]