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• W1978446502 startingPage "9278" @default.
• W1978446502 abstract "First-principles density-functional linearized augmented plane-wave linear-response calculations are presented of the lattice dynamics of tetragonal ${mathrm{La}}_{2}{mathrm{CuO}}_{4}.$ Phonon frequencies and eigenvectors are obtained throughout the Brillouin zone. Generally good agreement is achieved with experiment, but frequencies of the lowest-lying branches, which involve anharmonic motion of the apical oxygen atoms parallel to the ${mathrm{CuO}}_{2}$ planes, are underestimated. The octahedral tilt mode at the X point is found to be the most unstable mode throughout the Brillouin zone, consistent with the observed phase transition to the orthorhombic structure at low temperature. The calculated dispersion of the highest frequency ${ensuremath{Sigma}}_{3}$ branch is in good agreement with experiment, showing that a proposed large renormalization of the phonon spectrum by a Jahn-Teller electron-phonon interaction is unlikely." @default.
• W1978446502 created "2016-06-24" @default.
• W1978446502 creator A5055773801 @default.
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• W1978446502 date "1999-04-01" @default.
• W1978446502 modified "2023-10-18" @default.
• W1978446502 title "First-principles calculations of phonon dispersion and lattice dynamics in<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>La</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>CuO</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>" @default.
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• W1978446502 doi "https://doi.org/10.1103/physrevb.59.9278" @default.
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