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- W1971866087 abstract "We use a combination of classical model and first-principles density functional theory calculations to study lattice dynamics of ${mathrm{Y}}_{2}{mathrm{W}}_{3}{mathrm{O}}_{12}$ and identify phonons responsible for its negative thermal expansion (NTE). Born dynamical charges of various atoms are found to deviate anomalously from their nominal values. We find that the phonons with energy from $4phantom{rule{0.3em}{0ex}}text{to}phantom{rule{0.3em}{0ex}}10phantom{rule{0.3em}{0ex}}mathrm{meV}$ are the primary contributors to its NTE. These phonons involve rotations of the $mathrm{Y}{mathrm{O}}_{6}$ octahedra and $mathrm{W}{mathrm{O}}_{4}$ tetrahedra in mutually opposite sense and collective translational atomic displacements, reflecting a strong mixing between acoustic and optic modes." @default.
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- W1971866087 date "2007-07-16" @default.
- W1971866087 modified "2023-09-23" @default.
- W1971866087 title "Anomalous dynamical charges, phonons, and the origin of negative thermal expansion in<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mi mathvariant=normal>Y</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant=normal>W</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi mathvariant=normal>O</mml:mi><mml:mn>12</mml:mn></mml:msub></mml:mrow></mml:math>" @default.
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- W1971866087 doi "https://doi.org/10.1103/physrevb.76.024307" @default.
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