A first- principles study of insulating La2CuO4and its transition to the metallic state with Sr-doping

ORAL

Abstract

Correct prediction of the electronic structure of La2CuO4(LCO), an exemplar half-filled cuprate, has been a long-standing problem where the commonly used exchange- correlation functionals fail to reproduce the experimentally observed insulating state. In contrast, Strongly-Constrained-and-Approximately-Normed (SCAN) functional properly captures not only the ground state antiferromagnetic insulator character of LCO but also its transition to metallic state with Sr doping. We compare and contrast our SCAN-based results with the corresponding results obtained using other meta-GGA’s and hybrid functionals. Our analysis suggests that the SCAN functional can provide a new pathway for first-principles modeling of cuprates and other correlated materials.

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Presenters

  • Kanun Pokharel

    Tulane University

Authors

  • Kanun Pokharel

    Tulane University

  • James Furness

    Tulane, Tulane University, Department of Physics and Engineering Physics, Tulane University

  • Christopher Lane

    Northeastern, Northeastern University

  • Ruiqi Zhang

    Tulane University

  • Bernardo Barbiellini

    Physics, Lappeenranta University of Technology, Lappeenranta University of Technology, Department of Physics, School of Engineering Science, Lappeenranta University of Technology, Physics, School of Engineering Science, Lappeenranta University of Technology, Lappeenranta, Finland

  • Yubo Zhang

    Tulane, Tulane University

  • Arun Bansil

    Department of Physics, Northeastern University, Northeastern, Physics, Northeastern University, Boston, Massachusetts 02115, USA, Northeastern University, Northeastern University, Boston (MA), USA, Physics, Northeastern U., Department of Physics, Northwestern University, Physics, Northeastern University, Boston, MA, USA

  • Jianwei Sun

    Tulane, Tulane University

  • Robert Markiewicz

    Northeastern University