摘要
采用基于密度泛函理论(DFT)的第一性原理平面波赝势方法,结合广义梯度近似(GGA)下的RPBE和局域密度近似(LDA)的CA-PZ交换-关联泛函对闪锌矿结构的GaN在高压的性质进行了系统研究.计算结果表明:弹性常数、体模量、杨氏模量和能隙都具有明显的外压力效应,计算结果与实验值和理论值很好的符合.同时利用计算的能带结构和态密度系统分析了GaN的介电函数、折射率、反射率、吸收系数和能量损失函数等光学性质及其外压力效应.分析结果为GaN的设计与应用提供了理论依据.
The elastic,electronic,and optical properties of zinc-blende structure GaN under high pressure are investigated by using a first-principles ultra-soft pseudo-potential approach of the plane wave based on the density functional theory.The calculated results show the dependences of the elastic constant,the bulk modulus,the young modulus,and the energy gap on the applied pressure,and the results are in good agreement with the experimental and theoretical values.Furthermore,the dielectric function,optical reflectivity,refractive index,absorption coefficient and energy-loss function of GaN are analyzed in terms of the accurately calculated band structure and density of state.The conclusions drawn from the calculations offer theoretical basis for the design and application of GaN.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2011年第11期526-533,共8页
Acta Physica Sinica
基金
国家自然科学基金(批准号:11047026)
河南省高校青年骨干教师资助计划(批准号:2010GGJS-066)资助的课题~~
关键词
第一性原理计算
电子结构
光学性质
闪锌矿GaN
first-principles calculations
electronic structure
optical properties
zinc-blende structure GaN
