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

M. Posternak, Arthur J Freeman, D. E. Ellis

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
Pages (from-to)6555-6563
Number of pages9
JournalPhysical Review B
Volume19
Issue number12
DOIs
Publication statusPublished - 1979

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Band structure
Light absorption
Optical properties
rutile
magnetic permeability
optical properties
Fermi surface
Charge density
electronics
Electronic structure
optical absorption
Phase transitions
Atoms
Temperature
Electrons
neutral atoms
Fermi surfaces
plane waves
electronic structure
titanium dioxide

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Electronic band structure, optical properties, and generalized susceptibility of NbO2. / Posternak, M.; Freeman, Arthur J; Ellis, D. E.

In: Physical Review B, Vol. 19, No. 12, 1979, p. 6555-6563.

Research output: Contribution to journalArticle

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