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<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