Valence effective Hamiltonian study of the electronic structure of polysulfur nitride, (SN)x

Jean-Luc Bredas*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)119-123
Number of pages5
JournalChemical Physics Letters
Volume115
Issue number2
DOIs
StatePublished - Mar 29 1985

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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