Abstract
A technique for simulation of band spectra of compound crystals in the basis of states of their sublattices is developed. The Hamiltonian of the crystal is written as a sum of sublattice Hamiltonians and a perturbation operator resulting from hybridization of the sublattice states. The simplest models are proposed to account for the sublattice hybridization. The methods for calculating the average crystal potential are discussed to represent the band spectra of sublattices in a common energy scale when calculating band structures by the pseudopotential method. The band spectra of MgO and MgS crystals are calculated to show the application of the methods under consideration.
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