Self-consistent band structure of the rutile dioxides NbO2, RuO2, and IrO2

J. H. Xu, T. Jarlborg, Arthur J Freeman

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Abstract

The electronic structures of the rutile dioxides NbO2, RuO2, and IrO2 have been determined from self-consistent semirelativistic linear muffin-tin-orbital band calculations. The basis set is completed with s and p functions from empty spheres inserted in the open parts of the structure. The band results are analyzed in terms of Fermi-surface features, band positions, x-ray photoemission spectra, and joint density-of-state functions. Comparisons with available experimental data are, in general, favorable. In particular, the effects from self-consistency are pointed out by comparison with earlier non-self-consistent band results.

Original languageEnglish
Pages (from-to)7939-7947
Number of pages9
JournalPhysical Review B
Volume40
Issue number11
DOIs
Publication statusPublished - 1989

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ASJC Scopus subject areas

  • Condensed Matter Physics

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