应变层超晶格(InAs)n(InP)n(001)电子结构的LMTO计算

基于Linearized-Muffin-Tin Orbitals(LMTO)能带方法,采用内部求和计入空d轨道的处理,对(InAs)_n(InP)_n(001),(n=1,2,3)应变层超晶格的电子结构进行了第一性原理计算。得出了其能带结构,态密度分布(对n=1)。考察了In4d轨道对能带计算的影响,并采用冻结势方法求出了(InAs)_n(InP)_n(001),(n=1,2,3)的价带边不连续值△E_v。关键词：

ELECTRONIC STRUCTURE OF STRAINED SUPERLATTICES (InAs)n(lnP)n(001):ab initio LMTO CALCULATION

The electronic structure of strained superlattices (SLS) (InAs)_n(InP)_n(001) are calculated with the Linearized-Muffin-Tin Orbitals (LMTO) band structure method in which the higher energy unoccupied d orbitals are treated by internal summation approach. The effects of In 4d orbitals on band structures are investigated. The valence band offsets (ΔE_v) at SLS's are determined by a frozen-potential approach. The results show the bulk-like property is almost recovered in the molecular layers next to the interfaces. The band structure of (InAs)₁(InP)₁(001) given by the present work is well consistent with those given by more elaborate FLAPW calculation. The ΔE_v values determined by the present calculation are in good agreement with those from XPS measurement and FLAPW method in which the core level or the macroscopic average potentials is used as a reference level. The small calculation effort and the satisfactory precision justify the present method as a very effective means for studying the electronic structures of multi-layers SLS.