X-ray spectra and electronic structure of LixNbO2 superconductor and other niobium oxide compounds

V. M. Cherkashenko, M. A. Korotin, V. I. Anisimov, V. V. Shumilov, V. R. Galakhov, D. G. Kellerman, V. G. Zubkov, E. Z. Kurmaev

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7 Citations (Scopus)

Abstract

X-ray emission Nb {Mathematical expression} and O Kα spectra and O1 s total photoelectron yield spectra for superconductor Li0.71NbO2 and other niobium oxide compounds NbO, BaNb4O6, Ba2Nb5O9, BaNb5O8. LiNbO2, NbO2, LiNbO3 were investigated. It was found that in stoichiometric LiNbO2, niobium oxidation degree is 3+. Under the lithium deintercalation down to Li0.71NbO2 composition, the niobium ions oxidation degree increases up to 3.3+. As more electrons are supplied by Nb to fill the O2 p band, the degree of O2 p-Nb4 d hybridization is increased. Using the full-potential linear muffin-tin orbital method, the self-consistent band structure calculations of LixNbO2 (x=1.0; 0.7; 0.5) compounds were carried out. Agreement between partial Nb4 d and O2 p densities of states and corresponding X-ray spectra was observed. For the x=0.7; 0.5 the Fermi level is placed on the slope of sharp density of states peak formed mostly by the Nb4 d states. With the decrease of x the p-d hybridization becomes stronger, although remains well below the values typical for the high-temperature superconductors.

Original languageEnglish
Pages (from-to)417-424
Number of pages8
JournalZeitschrift für Physik B Condensed Matter
Volume93
Issue number4
DOIs
Publication statusPublished - Dec 1994
Externally publishedYes

Keywords

  • 71.00
  • 74.00
  • 78.00

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