Temperature - Correlation Phase Diagram for LaNiO<sub>2</sub> : an eDMFT perspective

ORAL

Abstract

Current interest in the nickelates, RNiO2 (R=La, Nd) stem from the discovery of superconductivity in hole doped infinite-layer NdNiO2. To understand the underlying physics, we performed self-consistent density functional theory with embedded dynamical mean field theory (eDMFT) calculations on LaNiO2, simpler than NdNiO2, nevertheless illuminating. Using the prototypical LaNiO2 crystal structure we propose a temperature-correlation phase diagram. Depending on relevant computed quantities, the system exhibits varied behavior: Fermi liquid (FL) versus non-FL and magnetic versus non-magnetic Curie-Weiss. Computing the correlation strength in LaNiO2 using constrained eDMFT, we found the compound to be non-magnetic, which is consistent with neutron scattering experiments on RNiO2.

*Work supported in part by Computational Materials Science Program, U.S. Department of Energy (Haule); ICAM, and Gordon and Betty Moore Foundation, Grant No. GBMF5305 (Quader).

–

Presenters

  • Khandker Quader

    • Physics, Kent State University, Kent, OH 44242
    • Physics, Kent State University, Kent, OH 44242, USA

Authors

  • Khandker Quader

    • Physics, Kent State University, Kent, OH 44242
    • Physics, Kent State University, Kent, OH 44242, USA

  • Gheorghe Pascut

    • MANSID
    • MANSiD Research Center, Stefan Cel Mare University
    • MANSiD Research Center and Faculty of Forestry, Stefan Cel Mare University (USV), Suceava 720229, Romania
    • MANSiD Research Center and Faculty of Forestry, Applied Ecology Laboratory, Stefan Cel Mare University (USV)
    • MANSiD Research Center, Stefan Cel Mare University (USV)

  • Kristjan Haule

    • Rutgers University, New Brunswick
    • Physics & Astronomy, Rutgers University, Piscataway, NJ 08854, USA
    • Department of Physics and Astronomy, Rutgers University
    • Dept. of Physics and Astronomy, Rutgers University, New Brunswick
    • Department of Physics and Astronomy, Rutgers, The State University of New Jersey