Cluster model for lattice distortion effects on electronic structure: VO and VO2

Michèle Gupta*, Donald E Ellis

*Corresponding author for this work

Research output: Contribution to journalArticle

18 Scopus citations

Abstract

Molecular cluster predictions for electronic energy levels, wave functions, momentum densities, and Compton profiles of VO and VO2 are examined within the Hartree-Fock-Slater model. VO6 clusters are treated in Oh D4h and D2h symmetry to obtain quantitative relations between distortion parameters and level shifts and splittings. Effects of the crystal environment are taken into account by a potential field. Our results for VO are consistent with the augmented plane-wave band calculation of Mattheiss and x-ray emission data; the VO2 levels are in good agreement with x-ray photoelectron spectroscopy data. A sizable anisotropy is predicted for the Compton profile of VO and VO2.

Original languageEnglish (US)
Pages (from-to)3405-3418
Number of pages14
JournalPhysical Review B
Volume13
Issue number8
DOIs
StatePublished - Jan 1 1976

ASJC Scopus subject areas

  • Condensed Matter Physics

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