Electronic structure of La$_2$CuO$_4$ within self-consistent GW approximation

ORAL

Abstract

La$_2$CuO$_4$, the parent compound of the high-temperature superconductor, is a classic strongly-correlated material. We present a first-principles study on the excitations spectrum of La$_2$CuO$_4$ within the self-consistent GW approximation based on full-potential linearized augmented-plane-wave methods. We compare the results of the Quasiparticle (QP) self-consistency and the fully self consistent approach. We find that the spin-polarized self-consistent GW calculation succeed in predicting the insulating ground state and anti-ferromagnetic ordering. It also describes charge-transfer character of the top of the valence band and reproduce the experimental spectral function well, including the weight of the copper $d$ and the position of the lanthanum levels, but it overestimates the bandgap by 75\%. We comment on the implications of our results for the implementation of GW+DMFT in a one shot, QP, and fully self consistent version.

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Authors

  • Sangkook Choi

    • Rutgers University, Piscataway, NJ, USA

  • Andrey Kutepov

    • Ames Lab, Ames, IA
    • Ames Laboratory, Ames, USA
    • Ames Laboratory, Ames, IA, USA

  • Kristjan Haule

    • Rutgers University
    • Rutgers University, Piscataway, USA
    • Rutgers, The State University of New Jersey
    • Rutgers University, Piscataway, NJ, USA
    • Department of Physics, Rutgers University, Piscataway, New Jersey, USA
    • Rutgers Univ

  • Mark van Schilfgaarde

    • King's college, London, UK

  • Gabriel Kotliar

    • Rutgers University, Piscataway, NJ
    • Rutgers University
    • Rutgers University, Piscataway, NJ, USA
    • Rutgers Univ