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.

–

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