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- W4317214320 abstract "The role of lattice dynamics in unconventional high-temperature superconductivity is still vigorously debated. Theoretical insights into this problem have long been prevented by the absence of an accurate first-principles description of the combined electronic, magnetic, and lattice degrees of freedom. Utilizing the recently constructed ${mathrm{r}}^{2}$SCAN density functional that stabilizes the antiferromagnetic (AFM) state of the pristine oxide ${mathrm{YBa}}_{2}{mathrm{Cu}}_{3}{mathrm{O}}_{6}$, we faithfully reproduce the experimental dispersion of key phonon modes. We further find significant magnetoelastic coupling in numerous high-energy Cu-O bond stretching optical branches, where the AFM results improve over the soft nonmagnetic phonon bands." @default.
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- W4317214320 date "2023-01-18" @default.
- W4317214320 modified "2023-09-27" @default.
- W4317214320 title "Critical role of magnetic moments in the lattice dynamics of <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mrow><mml:mi>YBa</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mi>Cu</mml:mi></mml:mrow><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mi mathvariant=normal>O</mml:mi></mml:mrow><mml:mn>6</mml:mn></mml:msub></mml:math>" @default.
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- W4317214320 doi "https://doi.org/10.1103/physrevb.107.045126" @default.
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