摘要
对InxGa1-xAs在x从0~1变化时的晶格常数、原子弛豫情况、分波态密度进行计算,结果表明当In组分增大时,晶格常数增大规律与Vegard定理吻合。体系弛豫后,Ga—As键长变小程度会随In组分增多而变大,In—As键长变小程度基本不随In组分变化;In—As—In键角会变小,当In组分超过0.625时,其变小程度非常微弱;Ga—As—Ga键角和Ga—As—In键角有不同程度地变大,且Ga—As—In键角的变化幅度在In组分为0.5时最严重;体系分波态密度的计算结果表明,In掺杂会严重影响GaAs材料的物理性质。
The lattice constant,atomic relaxation and partial density of state of InxGa（1-x） As are calculated when composition xchanges from 0 to 1.The results show that the changing regularity of lattice constant under increased indium composition matches with Vegard theorem.When the system has been relaxed,the decrease degree of Ga—As bond will be larger with increased indium composition,and the decrease degree of In—As bond will not be changed.In addition,the calculation also found that the decrease degree of In—As—In bond angle will be very weak when the indium composition is more than 0.625.The Ga—As—Ga and Ga—As—In bond angles will be larger in different degrees,and the variation of Ga—As—In bond angle is the most serious when indium component is 0.5.The calculation results of partial density of state of system indicate that the physical properties of GaAs materials are seriously affected by the doped indium.
作者
刘雪飞
罗子江
周勋
王继红
魏杰敏
王一
郭祥
郎啟智
刘万松
丁召
LIU Xuefei1,2, LUO Zijiang3, ZHOU Xun2, WANG Jihong1, WEI Jiemin1,4, WANG Yi1, GUO Xiang1, LANG Qizhi1, LIU Wansong2 ,DING Zhao1(1.College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China; 2. College of Physics and Electronic Science, Guizhou Normal University, Guiyang 550025, China; 3. College of Information, GuiZhou University of Finance and Economics, Guiyang 550025, China; 4. Guizhou Institute of Technology, Guiyang 550002 ,Chin)
出处
《功能材料》
EI
CAS
CSCD
北大核心
2018年第5期5145-5150,共6页
Journal of Functional Materials
基金
国家自然科学基金资助项目(11664005
61564002)
教改资助项目(2016JG3)
电子系统设计与创新能力培养课程教学体系的研究与实践资助项目([2016](2)第10号)
贵州师范大学创新创业教育研究中心基金资助项目(0418010
黔科合LH字[2017]7341号)
关键词
密度泛函
弛豫
电子结构
键角
density functional
relaxation
electronic structure
bond angle
