Quasiparticle self-consistent GW calculation of Sr${}_2$RuO${}_4$ and SrRuO${}_3$:

Abstract

Using quasiparticle self-consistent $GW$ calculations, we re-examined the electronic structure of Sr${}_2$RuO${}_4$ and SrRuO${}_3$. Our calculations show that the correlation effects beyond the conventional LDA (local density approximation) and GGA (generalized gradient approximation) are reasonably well captured by QS$GW$ self-energy without any {\it ad hoc} parameter or any ambiguity related to the double-counting and the downfolding issues. While the spectral weight transfer to the lower and upper Hubbard band is not observed, the noticeable bandwidth reduction and effective mass enhancement are obtained. Important features in the electronic structures that have been debated over the last decades such as the photoemission spectra at around $-3$ eV in Sr${}_2$RuO${}_4$ and the half-metallicity for SrRuO${}_3$ are discussed in the light of our QS$GW$ results and in comparison with the previous studies. The promising aspects of QS$GW$ are highlighted as the first-principles calculation method to describe the moderately correlated 4$d$ transition metal oxides along with its limitations.

Phys. Rev. B (in press)

References in corpus (22)

• Strong electronic correlations from Hund's coupling
• Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation
• Spin freezing transition and non-Fermi-liquid self-energy in a 3-orbital model
• The coherence-incoherence crossover and the mass-renormalization puzzles in Sr2RuO4
• Strong spin-orbit coupling effects on the Fermi surface of Sr2RuO4 and Sr2RhO4
• Predictive GW calculations using plane waves and pseudopotentials
• Electronic properties of bulk and thin film SrRuO${}_3$: a search for the metal-insulator transition
• Band Offsets at the Si/SiO${}_2$ Interface from Many-Body Perturbation Theory
• Dependence of electronic structure of SrRuO3 and the degree of correlation on cation off-stoichiometry
• Electronic correlations, magnetism and Hund's rule coupling in the ruthenium perovskites SrRuO${}_3$ and CaRuO${}_3$
• GW method applied to localized 4f electron systems
• Many-body effects in iron pnictides and chalcogenides -- non-local vs dynamic origin of effective masses
• Evidence for strong electronic correlations in the spectra of Sr${}_2$RuO${}_4$
• Spin wave dispersion based on the quasiparticle self-consistent $GW$ method: NiO, MnO and $\alpha$-MnAs
• The nature of Itinerant Ferromagnetism of SrRuO3 : A DFT+DMFT Study
• A route to room temperature ferromagnetic ultrathin SrRuO${}_3$ films
• Quasiparticle self-consistent GW method based on the augmented plane-wave and muffin-tin orbital method
• Charge and spin collective modes in a quasi-1D model of Sr2RuO4
• Strain induced metal-insulator transition in ultrathin films of SrRuO${}_3$
• 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
• Vortex Structures in Model p-Wave Superconducting Sr2RuO4 -- Single 2-Dimensional Band v.s. Quasi-1-Dimensional Band

Cited by in corpus (10)

• Quantum transport evidence of Weyl fermions in an epitaxial ferromagnetic oxide
• Accurate energy bands calculated by the hybrid quasiparticle self-consistent GW method implemented in the ecalj package
• Converged GW quasiparticle energies for transition metal oxide perovskites
• Anisotropic spin fluctuations in Sr${}_2$RuO${}_4$: role of spin-orbit coupling and induced strain
• Interplay between spin-orbit coupling and van Hove singularity in the Hund's metallicity of Sr${}_2$RuO${}_4$
• 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
• Magnetic force theory combined with quasi-particle self-consistent GW method
• DFT+DMFT with natural atomic orbital projectors
• All electron GW with linearized augmented plane waves for metals and semiconductors