Accurate lattice dynamics of cuprates from first principles

ORAL

Abstract

The role lattice dynamics play in unconventional high-temperature superconductivity is unclear and is still vigorously debated. Theoretical insights into this problem have long been frustrated by the absence of an accurate first-principles description of the electronic, magnetic, and lattice degrees of freedom. Utilizing the recently constructed SCAN meta-GGA density functional [1] we find the calculated phonon dispersions of YBa2Cu3O6 in excellent accord with experimental measurements. Moreover, we find the strong magnetoelastic coupling for key phonon modes to be crucial in reproducing the experimental results. The improved description of SCAN over PBE, LDA, and DFT+U, is attributed to the holistic picture SCAN provides, where charge, magnetism, and lattice dynamics are treated on the same footing [2]. This work paves the way for further studies on the coupling between quasiparticles in cuprates, which is vital for unveiling the secrets behind unconventional high temperature superconductivity.

[1] J. Sun, A. Ruzsinszky, J. P. Perdew, Physical Review Letters 115, 036402 (2015).
[2] Proceedings of the National Academy of Sciences, 117, 68 (2020).

*This study is supported by: DE-SC0014208

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Presenters

  • Jinliang Ning

    • Department of Physics and Engineering Physics, Tulane University

Authors

  • Jinliang Ning

    • Department of Physics and Engineering Physics, Tulane University

  • Christopher Lane

    • LANL
    • Theoretical Division, Los Alamos National Laboratory
    • Theoretical Division/Center for Integrated Nanotechnology, Los Alamos National Laboratory
    • Los Alamos National Laboratory

  • Matthew Matzelle

    • Department of Physics, Northeastern University
    • Northeastern University

  • Bahadur Singh

    • Department of Condensed Matter Physics and Materials Science, Tata Institute of Fundamental Research
    • Condensed Matter Physics and Materials Science, Tata Institute of Fundamental Research
    • Department of Condensed Matter Physics and Material Science, Tata Institute of Fundamental Research
    • Tata Institute of Fundamental Research
    • Tata Institute for Fundamental Research
    • DCMPMS, Tata Institute of Fundamental Research, India
    • Condensed Matter Physics and Material Science, Tata Institute of Fundamental Research
    • Department of Condensed Matter Physics & Materials Science, Tata Institute of Fundamental Research

  • Bernardo Barbiellini

    • LUT University
    • Department of Physics, Lappeenranta University of Technology
    • Lappeenranta University of Technology
    • LUT U

  • Robert Markiewicz

    • Department of Physics, Northeastern University
    • Northeastern University

  • Arun Kumar Bansil

    • Department of Physics, Northeastern University
    • Northeastern University
    • Northeastern U

  • Jianwei Sun

    • Tulane Univ
    • Physics, Tulane U.
    • Tulane
    • Department of Physics and Engineering Physics, Tulane University
    • Physics and Engineering Physics, Tulane University
    • Tulane University
    • Tulane U.