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Ab initio factorized LCAO calculations of the electronic band structure of ZnSe, ZnS, and the (ZnSe ) 1 (ZnS) 1 strained‐layer superlattice
Author(s) -
Marshall T. S.,
Wilson T. M.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560440861
Subject(s) - superlattice , ab initio , tetragonal crystal system , electronic band structure , ab initio quantum chemistry methods , atom (system on chip) , electronic structure , atomic orbital , chemistry , band gap , condensed matter physics , molecular physics , crystallography , materials science , computational chemistry , physics , crystal structure , quantum mechanics , molecule , electron , organic chemistry , computer science , embedded system
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.