Quasiparticle self-consistent GW study of LaNiO${}_3$ and LaNiO${}_3$/LaAlO${}_3$ superlattice

Abstract

Using quasiparticle self-consistent $GW$ 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 {\it 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 cuprate-like 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.

References in corpus (10)

• Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation
• Band Offsets at the Si/SiO${}_2$ Interface from Many-Body Perturbation Theory
• Fermi surfaces, electron-hole asymmetry and correlation kink in a three-dimensional Fermi liquid LaNiO${}_3$
• GW method applied to localized 4f electron systems
• Many-body effects in iron pnictides and chalcogenides -- non-local vs dynamic origin of effective masses
• Chemical control of orbital polarization in artificially structured transition-metal oxides: La2NiXO6 (X=B, Al, Ga, In) from first principles
• Maximally-localized Wannier functions for GW quasiparticles
• Spin wave dispersion based on the quasiparticle self-consistent $GW$ method: NiO, MnO and $\alpha$-MnAs
• Confinement-induced metal-to-insulator transition in strained LaNiO${}_3$/LaAlO${}_3$ superlattices
• Re-examination of half-metallic ferromagnetism for doped LaMnO3 in quasiparticle self-consistent $GW$ method

Cited by in corpus (10)

• Accurate energy bands calculated by the hybrid quasiparticle self-consistent GW method implemented in the ecalj package
• Quasiparticle self-consistent GW study of cuprates: electronic structure, model parameters, and the two-band theory for Tc
• Formulation of the augmented plane-wave and muffin-tin orbital method
• Quasiparticle self-consistent GW calculation of Sr${}_2$RuO${}_4$ and SrRuO${}_3$:
• Magnetic ground state of SrRuO${}_3$ thin film and applicability of standard first-principles approximations to metallic magnetism
• Model-mapped RPA for determining the effective Coulomb interaction
• Effect of charge doping on the electronic structure, orbital polarization, and structural distortion in nickelate superlattice
• Magnetic force theory combined with quasi-particle self-consistent GW method
• Epitaxially strained ultrathin LaNiO${}_3$/LaAlO${}_3$ and LaNiO${}_3$/SrTiO${}_3$ superlattices: a density functional theory + $U$ study
• All electron GW with linearized augmented plane waves for metals and semiconductors