Electronic structure of early 3d-transition-metal oxides by analysis of the 2p core-level photoemission spectra

A. Bocquet, T. Mizokawa, K. Morikawa, A. Fujimori, S. Barman, K. Maiti, D. Sarma

Research output: Contribution to journalArticle

264 Citations (Scopus)

Abstract

The electronic structures of a wide range of early transition-metal (TM) compounds, including Ti and V oxides with metal valences ranging from 2+ to 5+ and formal d-electron numbers ranging from 0 to 2, have been investigated by a configuration-interaction cluster model analysis of the core-level metal 2p x-ray photoemission spectra (XPS). Inelastic energy-loss backgrounds calculated from experimentally measured electron-energy-loss spectra (EELS) were subtracted from the XPS spectra to remove extrinsic loss features. Parameter values deduced for the charge-transfer energy Δ and the d-d Coulomb repulsion energy U are shown to continue the systematic trends established previously for the late TM compounds, giving support to a charge-transfer mechanism for the satellite structures. The early TM compounds are characterized by a large metal d-ligand p hybridization energy, resulting in strong covalency in these compounds. Values for Δ and U suggest that many early TM compounds should be reclassified as intermediate between the charge-transfer regime and the Mott-Hubbard regime.

Original languageEnglish
Pages (from-to)1161-1170
Number of pages10
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume53
Issue number3
DOIs
Publication statusPublished - 1996 Jan 1
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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