Valence-band spectra and electronic structure

V. Galakhov, A. Poteryaev, E. Kurmaev, V. Anisimov, St Bartkowski, M. Neumann

Research output: Contribution to journalArticlepeer-review

104 Citations (Scopus)

Abstract

The delafossite-type (Formula presented) single crystal was studied by means of x-ray emission and x-ray photoelectron spectroscopy. The valence state of Cu ions was found to be (Formula presented) whereas Fe ions were found to be trivalent in the high-spin (Formula presented) state. The x-ray emission (Cu (Formula presented) Fe (Formula presented) and O (Formula presented) and photoelectron spectra were compared to the results of the local spin density approximation (LSDA) (full-potential linearized augmented plane wave method and linearized muffin-tin orbitals in atomic sphere approximation method) and (Formula presented) calculations. It is found that the maximum of the Cu (Formula presented) state distribution is localized closer to the Fermi level than that of the Fe (Formula presented) states. The LSDA calculations contradict the experimental results and do not give a correct description of the Cu and Fe (Formula presented) positions relative to the Fermi level, and incorrectly predict metallic behaviors (semiconductor observed) and give qualitatively incorrect magnetic properties of (Formula presented) The (Formula presented) calculations give a much better agreement with the observed valence-band structure, the measured electrical, and the magnetic properties.

Original languageEnglish
Pages (from-to)4584-4591
Number of pages8
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume56
Issue number8
DOIs
Publication statusPublished - 1997
Externally publishedYes

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