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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry