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arXiv · 2210.06569

Critical role of magnetic moments on lattice dynamics in YBa${}_{2}$Cu${}_{3}$O${}_{6}$

Jinliang Ning·Christopher Lane·Yubo Zhang·Matthew Matzelle·Bahadur Singh·Bernardo Barbiellini·Robert S. Markiewicz·Arun Bansil·Jianwei Sun
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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 r$^2$SCAN density functional that stabilizes the antiferromagnetic (AFM) state of the pristine oxide YBa$_2$Cu$_3$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 non-magnetic phonon bands.

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Jinliang Ning, Christopher Lane, Yubo Zhang, Matthew Matzelle, Bahadur Singh, Bernardo Barbiellini, Robert S. Markiewicz, Arun Bansil, Jianwei Sun. 2022-10-12. Critical role of magnetic moments on lattice dynamics in YBa${}_{2}$Cu${}_{3}$O${}_{6}$. https://doi.org/10.1103/physrevb.107.045126

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