Quasiparticle self-consistent $GW$ study of $\mathrm{LaNiO}{}_{3}$ and $\mathrm{LaNiO}{}_{3}/\mathrm{LaAlO}{}_{3}$ superlattice

Quasiparticle self-consistent $G W$ study of $LaNiO_{3}$ and $LaNiO_{3} / LaAlO_{3}$ superlattice

Myung Joon Han, Hiori Kino, and Takao Kotani

Phys. Rev. B 90, 035127 – Published 21 July 2014

Abstract

Using quasiparticle self-consistent $G W$ calculations, we examined the electronic structure of $LaNiO_{3}$ and the $LaNiO_{3} / LaAlO_{3}$ superlattice. The effects of electron correlation in Ni- $d$ bands were reasonably well described without any ad hoc parameter and without the ambiguity related to the double-counting and downfolding issues. The effective mass is about 30% enhanced compared to the GGA result. One band feature, which is believed to be essential for the cupratelike superconductivity, is not realized and the central Fermi surface pocket does not disappear. Our result is consistent with a recent dynamical mean-field calculation based on the $d − p$ model and in contrast to the result from a $d$ -band-only model.