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Publication
Chemical Physics Letters
Paper
Valence effective Hamiltonian study of the electronic structure of polysulfur nitride, (SN)x
Abstract
We investigate the applicability of the valence effective Hamiltonian (VEH) pseudopotential method, which has been originally developed to study the electronic properties of hydrocarbon-based polymers, to systems involving bonds between heteroatoms such as S and N. Polysulfur nitride is chosen as a prototypical example. The VEH band structure of polysulfur nitride is found to reproduce very well previously published Hartree-Fock ab initio band structures. The VEH-calculated density of states is in excellent agreement with the XPS experimental spectrum. © 1985.