Hund's metal physics: from SrNiO<sub>2</sub> to LaNiO<sub>2</sub>

ORAL

Abstract

We study the normal state electronic structure of the recently discovered infinite-layer nickelate superconductor, Nd1-xSrxNiO2, using DFT+DMFT calculations. Starting with the multi-orbital compound SrNiO2, our calculations show that despite large charge carrier doping from SrNiO2 to LaNiO2, the Ni-3d total occupancy is barely changed due to the decreased hybridization with the occupied oxygen-2p states and increased hybridization with the unoccupied La-5d states. Thus, using SrNiO2 as a reference, La1-xSrxNiO2 is naturally and conclusively found to be a multi-orbital electronic system with characteristic Hund's metal behaviors, such as metallicity, the importance of high-spin configurations, tendency towards orbital differentiation, and the absence of magnetism in regimes which are ordered according to static mean-field theories. Our results are in good agreement with the existing spectroscopic studies and make an essential step towards understanding of the electronic structures of Nd1-xSrxNiO2.

*Y. W., C. K. and G. K. were supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences as a part of the Computational Materials Science Program through the Center for Computational Design of Functional Strongly Correlated Materials and Theoretical Spectroscopy.

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Presenters

  • Yilin Wang

    • Brookhaven National Laboratory

Authors

  • Yilin Wang

    • Brookhaven National Laboratory

  • Changjong Kang

    • Rutgers University, USA

  • Hu Miao

    • Oak Ridge National Laboratory, USA
    • Brookhaven National Laboratory
    • Oak Ridge National Laboratory
    • Materials Science and Technology Division, Oak Ridge National Laboratory

  • Gabriel Kotliar

    • Rutgers University, New Brunswick
    • Rutgers University, USA
    • Department of Physics and Astronomy, Rutgers University
    • Rutgers University and Brookhaven National Laboratories