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Get Free AccessThe 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.
Jinliang Ning, Christopher Lane, Yubo Zhang, Matthew Matzelle, Bahadur Singh, B. Barbiellini, R. S. Markiewicz, Arun Bansil, Jianwei Sun (2023). 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>. , 107(4), DOI: https://doi.org/10.1103/physrevb.107.045126.
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Type
Article
Year
2023
Authors
9
Datasets
0
Total Files
0
Language
lv
DOI
https://doi.org/10.1103/physrevb.107.045126
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