A first- principles study of insulating La<sub>2</sub>CuO<sub>4</sub>and 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.

*carol lavin bernick faculty grant, Tulane University

–

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