摘要
本文采用基于密度泛函理论的LMTO-ASA能带从头计算方法,研究了超晶格界面附近的平均sp^3杂化能E_2。数值计算结果表明,E_x是计算价带边不连续E_v值的一个合理参考能级,由此得到几种异质结的E_v值均与一些典型的理论计算方法所得结果以及实验结果符合较好。
Basing on the density functional theory and LMTO-ASA band method, we study the properties of an average hybridization energy E_z of sp^3 hydrid orbital, near the interface in semiconductor superlattice. It is shown that the E_z can be considered as a reference energy level for calculating the valence-band offsets △E_v at heterojunctions. The results indicate that the theo-retical values of the △E_v obtained with this method for several hererojunctions are in agreement with other theoretical and experimental results.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
1991年第10期1683-1688,共6页
Acta Physica Sinica
基金
国家自然科学基金
