<i>Ab initio</i> description of the Bi<sub>2</sub>Sr<sub>2</sub>CaCu<sub>2</sub>O<sub>8+δ</sub> electronic structure

ORAL

Abstract

Bi-based cuprate superconductors are important materials for both fundamental research and applications. As in other cuprates, the superconducting phase in the Bi compounds lies close to an antiferromagnetic phase. Our density functional theory calculations1 based on the strongly-constrained-and-appropriately-normed (SCAN) exchange correlation functional in Bi2Sr2CaCu2O8+δ reveal the persistence of magnetic moments on the copper ions for oxygen concentrations ranging from the pristine phase to the optimally hole-doped compound. We also find the existence of ferrimagnetic solutions in the heavily doped compounds, which are expected to suppress superconductivity.

[1] Phys. Rev. B 101, 214523 (2020).

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Presenters

  • Johannes Nokelainen

    • LUT University
    • Northeastern U

Authors

  • Johannes Nokelainen

    • LUT University
    • Northeastern U

  • Christopher Lane

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

  • Robert Markiewicz

    • Northeastern University
    • NU
    • Northeastern U

  • Bernardo Barbiellini

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

  • Aki Pulkkinen

    • LUT University
    • U. de Fribourg

  • Bahadur Singh

    • DCMPMS, Tata Institute of Fundamental Research
    • Department of Condensed Matter Physics and Materials Science, Tata Institute of Fundamental Research
    • Northeastern University
    • TIFR

  • 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.

  • Katariina Pussi

    • LUT University
    • LUT U

  • Arun Kumar Bansil

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