Systematic variation of the electronic structure of 3d transition-metal compounds

T. Saitoh, A. E. Bocquet, Takashi Mizokawa, A. Fujimori

Research output: Contribution to journalArticle

85 Citations (Scopus)

Abstract

We have studied the systematic changes of the electronic structure in 3d transition-metal oxides and sulfides within a configuration-interaction cluster model including multiplet effects. Parameters of the model have been deduced from analyses of the 2p core-level photoemission spectra of these compounds. We have calculated the magnitudes of the band gaps, the net d-electron numbers, and the character of doped carriers (and hence of band gaps) within the cluster model. The variation of the calculated magnitudes of the band gaps is in good agreement with experiment, especially with those derived in a recent optical study by Arima et al. of the LaMO3 series, where M denotes a transition-metal element.

Original languageEnglish
Pages (from-to)7934-7938
Number of pages5
JournalPhysical Review B
Volume52
Issue number11
DOIs
Publication statusPublished - 1995
Externally publishedYes

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Transition metal compounds
metal compounds
Electronic structure
Energy gap
transition metals
electronic structure
Transition metals
Core levels
Photoemission
Sulfides
Chemical elements
Oxides
configuration interaction
metal oxides
sulfides
photoelectric emission
fine structure
Electrons
electrons
Experiments

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Systematic variation of the electronic structure of 3d transition-metal compounds. / Saitoh, T.; Bocquet, A. E.; Mizokawa, Takashi; Fujimori, A.

In: Physical Review B, Vol. 52, No. 11, 1995, p. 7934-7938.

Research output: Contribution to journalArticle

Saitoh, T. ; Bocquet, A. E. ; Mizokawa, Takashi ; Fujimori, A. / Systematic variation of the electronic structure of 3d transition-metal compounds. In: Physical Review B. 1995 ; Vol. 52, No. 11. pp. 7934-7938.
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