摘要
从原子位形概率波理论出发得到了(GaAs)_(1-x)Ge_(2x)系统中可能出现的、稳定的完全有序结构。以此为基础,利用从第一性原理出发的自洽LMTO方法,系统地研究了组份x=0.5时5种典型的有序结构相应的电子性质。结果表明,具有不同有序结构的材料的电子特性差别很大。材料中Ga-Ge和Ge-As键的比率越高,材料越有可能呈现金属性。
The stable ordered structures of (GaAs)1-xGe2xsystem have been studied, using the probability wave theory of the atomic configuration (PWAC). Based on the determination of the ordered structures, the electronic structures of five typical stable ordered structures for x = 0. 5 are investigated by the use of first principle self-consistent LMTO method. The calculated results show that the electronic properties of different ordered structures can be quite different. The more Ga-Ge and Ge-As atomic bonds in unit cell of ordered structures are, the more possible the ordered structures are expected to exhibit a metallic character.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
1993年第5期809-816,共8页
Acta Physica Sinica
关键词
半导体合金
有序结构
电子
合金
Crystal atomic structure
Crystal microstructure
Electronic properties
