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 language | English |
|---|---|
| Pages (from-to) | 6555-6563 |
| Number of pages | 9 |
| Journal | Physical Review B |
| Volume | 19 |
| Issue number | 12 |
| DOIs | |
| Publication status | Published - 1979 |
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ASJC Scopus subject areas
- Condensed Matter Physics
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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 journal › Article
}
TY - JOUR
T1 - Electronic band structure, optical properties, and generalized susceptibility of NbO2
AU - Posternak, M.
AU - Freeman, Arthur J
AU - Ellis, D. E.
PY - 1979
Y1 - 1979
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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U2 - 10.1103/PhysRevB.19.6555
DO - 10.1103/PhysRevB.19.6555
M3 - Article
VL - 19
SP - 6555
EP - 6563
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 12
ER -