摘要
本文用ＬＭＴＯ能带从头计算方法和局域密度泛函理论，计算了闪锌矿和纤锌矿两种不同结构ＧａＮ晶体的静态性质：平衡晶格常数ａ，体模量Ｂ，体模量的压强微商Ｂ＇和结合能Ｅｃｏｈ。在闪锌矿结构和纤锌矿结构的研究中，分别考察了不同ｄ态处理方案和空原子球大小设置方式对计算结果的影响，确定了比较合理的计算方案，获得与实验值比较接近的计算结果。
The ah--initio LMTO--ASA method with local density approximatiorl has been used to calculate the static properties of GaN in zinc--blende and wurtzite structures, including equilibrium lattice constant as cohesiveencrgy I:con, the bulk modulus B and its pressure derivative B'. Because of dealing with d--states and the empty sphere differently in zincblende and wurtzite structures, respectively, different calculation schemes are used to find their influence on the results. Thus the reasonable calculation schemes are obtained and the calculation results agree very well with the experimental values.
出处
《量子电子学》
CSCD
1996年第6期538-541,共4页
基金
国家自然科学基金
福建省自然科学基金
关键词
宽禁带半导体
静态性质
氮化镓
wide band-gap semiconductor, static properties
