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• W2201299394 startingPage "7508" @default.
• W2201299394 abstract "Electronic-structure calculations are performed, within the local-density approximation to the density-functional theory, using the full-potential linear muffin-tin orbital method to understand the relation between structural and electronic properties of ${mathrm{ReO}}_{3}$ , ${mathrm{WO}}_{3}$ , and the stoichiometric tungsten bronze ${mathrm{NaWO}}_{3}$ . Energy changes associated with small deformations from the cubic phase indicate that ${mathrm{ReO}}_{3}$ and the tungsten bronze are stable when cubic while the W ion in ${mathrm{WO}}_{3}$ shows a tendency to off-center displacements. The different behavior is explained by examining the band structure of the compounds. Calculated frequencies and eigenvectors of ensuremath{Gamma} phonons in ${mathrm{ReO}}_{3}$ corroborate the existence of high-frequency modes in this crystal which supports a recent theoretical proposal for the interpretation of its electrical resistivity." @default.
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• W2201299394 date "1997-03-15" @default.
• W2201299394 modified "2023-09-30" @default.
• W2201299394 title "First-principles investigation of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>ReO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>sand related oxides" @default.
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• W2201299394 doi "https://doi.org/10.1103/physrevb.55.7508" @default.
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