宁夏大学学报（自然科学版）2012，Vol.33Issue(1)：43-49,7.
CdxZn1-xSe三元合金电子和光学特性的第一性原理计算
First Principles Calculations of the Electronic and Optical Properties in CdxZn1-xSe Ternary Alloys
摘要
Abstract
First principles calculations have been performed in order to investigate the structural,electronic,and optical properties of Cdx Zn1 - x Se ternary alloys in B3 (Zinc-blende),sulvanite (P-43m) and tetragonal (P -4m2 ) phases.Dependence of lattice constants,bulk modulus as well as the band gap values on the composition x have been analyzed.Calculated partial density of states of these alloys are discussed in terms of the contribution of all the angular momentum components.Furthermore,optical properties of Cdx Zn1-x Se,such as dielectric functions,refractive index,and energy loss function,are calculated and discussed in the incident photon energy range 0-25 eV.The results agree well with the available data in the literature.关键词
半导体/光学性质/电子结构/第一性原理计算Key words
semiconductors/optical properties/electronic structures/first principles calculations分类
信息技术与安全科学引用本文复制引用
赵红生,杨涛,武德起..CdxZn1-xSe三元合金电子和光学特性的第一性原理计算[J].宁夏大学学报（自然科学版）,2012,33(1):43-49,7.基金项目
国家自然科学基金资助项目(11064009,11047024) （11064009,11047024）
宁夏高等学校科研基金资助项目(NXGX2009-25) （NXGX2009-25）
宁夏大学科学研究基金资助项目(NDZR09-6) （NDZR09-6）
