中国物理B ›› 1992, Vol. 1 ›› Issue (1): 45-50.doi: 10.1088/1004-423X/1/1/005

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FIRST-PRINCIPLE SELF-CONSISTENT PSEUDOPOTENTIAL CALCULATION OF THE ELECTRONIC STRUCTURES OF SHORT-PERIOD (GaAs)m(AlAs)n SUPERLATT1CES

范卫军1, 夏建白1, 顾宗权2, 李国华3   

  1. (1)Chinese Center of Advanced Science and Technology;National Laboratory of Superlattice and Microstructure;Institute of Semiconductors, Academia Sinica, Beijing 100083, China; (2)Institute of Semiconductors, Academia Sinica, Beijing 100083, China; (3)National Laboratory of Superlattice and Microstructure;Institute of Semiconductors, Academia Sinica, Beijing 100083, China
  • 收稿日期:1991-08-27 出版日期:1992-01-20 发布日期:1992-01-20

FIRST-PRINCIPLE SELF-CONSISTENT PSEUDOPOTENTIAL CALCULATION OF THE ELECTRONIC STRUCTURES OF SHORT-PERIOD (GaAs)m(AlAs)n SUPERLATT1CES

FAN WEI-JUN (范卫军)ab, GU ZONG-QUAN (夏建白), XIA JIAN-BAI (顾宗权)ab, LI GUO-HUA (李国华)b   

  1. a Chinese Center of Advanced Science and Technology; b National Laboratory of Superlattice and Microstructure; Institute of Semiconductors, Academia Sinica, Beijing 100083, China
  • Received:1991-08-27 Online:1992-01-20 Published:1992-01-20

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摘要： With the local density approximation, the band structares of the short-period (GaAs)1(AlAs)1 and (GaAs)2(AlAs)1 superlattices are calculated by using the first-principle self-consistent pseudopotential method. The results show that the (GaAs)1(AlAs)1 superlattice is an indirect semiconductor, and the lowest conduction band state is at point R in the Brillouin zone; the (GaAs)2(AlAs)1 superlattice is a direct semiconductor and the lowest conduction band state is at point Γ. The squared matrix elements of transition are calculated. The pressure coefficients of energy gaps of the (GaAs)1(AlAs)1 and (GaAs)2(AlAs)1 superlattices are calculated and compared with those obtained by hydrostatic pressure experiments.

Abstract: With the local density approximation, the band structares of the short-period (GaAs)1(AlAs)1 and (GaAs)2(AlAs)1 superlattices are calculated by using the first-principle self-consistent pseudopotential method. The results show that the (GaAs)1(AlAs)1 superlattice is an indirect semiconductor, and the lowest conduction band state is at point R in the Brillouin zone; the (GaAs)2(AlAs)1 superlattice is a direct semiconductor and the lowest conduction band state is at point $\varGamma$. The squared matrix elements of transition are calculated. The pressure coefficients of energy gaps of the (GaAs)1(AlAs)1 and (GaAs)2(AlAs)1 superlattices are calculated and compared with those obtained by hydrostatic pressure experiments.

中图分类号:  (Superlattices)

  • 73.21.Cd
71.15.Dx (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)