Band structures of II-VI semiconductors using Gaussian basis functions with separable ab initio pseudopotentials: Application to prediction of band offsets

被引:36
作者
Chen, XJ [1 ]
Hua, XL [1 ]
Hu, JS [1 ]
Langlois, JM [1 ]
Goddard, WA [1 ]
机构
[1] CALTECH,BECKMAN INST 13974,MAT & MOLEC SIMULAT CTR,DIV CHEM & CHEM ENGN CN9043,PASADENA,CA 91125
来源
PHYSICAL REVIEW B | 1996年 / 53卷 / 03期
关键词
D O I
10.1103/PhysRevB.53.1377
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We describe the implementation of a separable pseudopotential into the dual space approach for ab initio density-functional calculations using Gaussian basis functions. We apply this Gaussian dual space method (GDS/DFT) to the study of II-VI semiconductors (II=Zn, Cd, Hg; VI=S, Se, Te, Po). The results compare well with experimental data and demonstrate the general transferability of the separable pseudopotential. We also introduce a band-consistent tight-binding (BC-TB) model for calculating the bulk contributions to the valence-band offsets (VBO's). This BC-TB approach yields good agreement with all-electron ab initio GDS/DFT results. Comparisons between BC-TB results of VBO obtained with and without p-d coupling demonstrate quantitatively the importance of d electrons and cation-d-anion-p coupling in II-VI systems. Agreement between ab initio results and experimental results is excellent.
引用
收藏
页码:1377 / 1387
页数:11
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