原子与分子物理学报Issue(2)：336-344,9.DOI:10.3969/j.issn.1000-0364.2015.02.028
第一性原理研究 GaP的电子结构、光学性质及各向异性
First-principles study the electronic, optical properties of GaP
摘要
Abstract
The electronic and optical properties of zinc -blende ( ZB) and rocksalt structure ( RS) for gallium phosphide ( GaP) are calculated by the pseudo -potential plane wave method within the generalized gradient ap-proximation (GGA) in the frame of the density functional theory ( DFT).In this work,we have preliminarily studied the band structures , density of states ( DOS) , partial density of states ( PDOS) and introduced origin of band gap for GaP at the ground state .Combined with the band structure and density of states for the ZB and RS structure of GaP, we calculated the optical properties of GaP including absorption coefficient , reflectivity, dielec-tric function, complex refractive index and energy loss spectroscopy .Longitudinal and shear -wave velocities are investigated for the isotropic wave velocities to the ZB structure of GaP .关键词
GaP/电子结构/光学性质/第一性原理Key words
GaP/Electronic properties/Optical properties/Frist principles分类
数理科学引用本文复制引用
刘丽,韦建军,吐尔迪・吾买尔,冯艳,彭敏..第一性原理研究 GaP的电子结构、光学性质及各向异性[J].原子与分子物理学报,2015,(2):336-344,9.基金项目
新疆维吾尔自治区科技支疆项目（2013911049）； 新疆工程学院博士科研启动基金项目； 新疆工程学院科研基金项目 （）
