Ab initio factorized LCAO calculations of the electronic band structure of ZnSe, ZnS, and the (ZnSe )1(ZnS)1 strained-layer superlattice

We report on the results of electronic band structure calculations of bulk ZnSe, bulk ZnS, and the (ZnSe)1(ZnS)1 strained-layer superlattice (SLS) using the ab initio factorized linear combination of atomic orbitals method. The bulk calculations were done using the standard primitive nonrectangular 2-atom zincblende unit cell, while the SLS calculation was done using a primitive tetragonal 4-atom unit cell modeled from the CuAu I structure. The analytic fit to the SLS crystalline potential was determined by using the nonlinear coefficients from the bulk fits. The CPU time saved by factorizing the energy matrix integrals and using a rectangular unit cell is discussed. © 1992 John Wiley & Sons, Inc.