Electronic band structure, optical properties, and generalized susceptibility of NbO2

M. Posternak*, Arthur J Freeman, Donald E Ellis

*Corresponding author for this work

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

The electronic structure of the high-temperature rutile phase of NbO2 is studied by the linearized-augmented-plane-wave method. Potentials constructed by superposition of neutral-atom and ionic-charge densities are used to explore variability of the electronic band structure. A rigid-band scheme is shown to accurately describe optical absorption of the rutile phase of NbO2 stabilized by the addition of 20 at.% Ti as measured by Raccah et al. Differences between the band results for rutile NbO2 and the optical absorption measurements on the low-temperature body-centered tetragonal phase of NbO2 are attributed to band splittings induced by lattice distortion which occur at the phase transition. The static-electron response function (q) is calculated in the constant-matrix-elements approximation. In contrast to the case of isoelectronic VO2, no Fermi-surface nesting features are observed, and (q) is found to be structureless in the vicinity of the point P=(14, 14, 12) which has been associated with a possible soft-mode phonon instability responsible for the lattice transformation.

Original languageEnglish (US)
Pages (from-to)6555-6563
Number of pages9
JournalPhysical Review B
Volume19
Issue number12
DOIs
StatePublished - Jan 1 1979

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rutile
magnetic permeability
optical properties
electronics
optical absorption
neutral atoms
Fermi surfaces
plane waves
electronic structure
matrices
approximation
electrons

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Posternak, M. ; Freeman, Arthur J ; Ellis, Donald E. / Electronic band structure, optical properties, and generalized susceptibility of NbO2. In: Physical Review B. 1979 ; Vol. 19, No. 12. pp. 6555-6563.
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Electronic band structure, optical properties, and generalized susceptibility of NbO2. / Posternak, M.; Freeman, Arthur J; Ellis, Donald E.

In: Physical Review B, Vol. 19, No. 12, 01.01.1979, p. 6555-6563.

Research output: Contribution to journalArticle

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N2 - The electronic structure of the high-temperature rutile phase of NbO2 is studied by the linearized-augmented-plane-wave method. Potentials constructed by superposition of neutral-atom and ionic-charge densities are used to explore variability of the electronic band structure. A rigid-band scheme is shown to accurately describe optical absorption of the rutile phase of NbO2 stabilized by the addition of 20 at.% Ti as measured by Raccah et al. Differences between the band results for rutile NbO2 and the optical absorption measurements on the low-temperature body-centered tetragonal phase of NbO2 are attributed to band splittings induced by lattice distortion which occur at the phase transition. The static-electron response function (q) is calculated in the constant-matrix-elements approximation. In contrast to the case of isoelectronic VO2, no Fermi-surface nesting features are observed, and (q) is found to be structureless in the vicinity of the point P=(14, 14, 12) which has been associated with a possible soft-mode phonon instability responsible for the lattice transformation.

AB - The electronic structure of the high-temperature rutile phase of NbO2 is studied by the linearized-augmented-plane-wave method. Potentials constructed by superposition of neutral-atom and ionic-charge densities are used to explore variability of the electronic band structure. A rigid-band scheme is shown to accurately describe optical absorption of the rutile phase of NbO2 stabilized by the addition of 20 at.% Ti as measured by Raccah et al. Differences between the band results for rutile NbO2 and the optical absorption measurements on the low-temperature body-centered tetragonal phase of NbO2 are attributed to band splittings induced by lattice distortion which occur at the phase transition. The static-electron response function (q) is calculated in the constant-matrix-elements approximation. In contrast to the case of isoelectronic VO2, no Fermi-surface nesting features are observed, and (q) is found to be structureless in the vicinity of the point P=(14, 14, 12) which has been associated with a possible soft-mode phonon instability responsible for the lattice transformation.

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