journal article·2023-01-18Open access

Critical role of magnetic moments in the lattice dynamics of YBa2Cu3O6

Jinliang Ning, Christopher Lane, Yubo Zhang, Matthew Matzelle, Bahadur Singh, Bernardo Barbiellini, Robert S. Markiewicz, Arun Bansil, Jianwei Sun

Physical Review B· Volume 107· Issue 4

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.
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Research context

OpenAlex topics: Physics of Superconductivity and Magnetism · Magnetic and transport properties of perovskites and related materials · Magnetic properties of thin films

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana 70118, USA

Theoretical Division and Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

MinJiang Collaborative Center for Theoretical Physics, College of Physics and Electronic Information Engineering, Minjiang University, Fuzhou 350108, China

Department of Physics, Northeastern University, Boston, Massachusetts 02115, USA

Department of Condensed Matter Physics and Material Science, Tata Institute of Fundamental Research, Colaba, Mumbai 400005, India

Department of Physics, School of Engineering Science, LUT university, FI-53851 Lappeenranta, Finland

Funding

Office of Naval Research · Tulane University · National Energy Research Scientific Computing Center · Northeastern University · U.S. Department of Energy · Office of Science · Basic Energy Sciences · Los Alamos National Laboratory · National Nuclear Security Administration · Center for Integrated Nanotechnologies · Department of Atomic Energy, Government of India · Opetus- ja Kulttuuriministeriö

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