Electronic structure, cohesive properties and magnetism of SrRuO${}_3$; a theoretical investigation

Abstract

We have performed an extensive test of the ability of density functional theory within several approximations for the exchange-correlation functional, local density approximation+Hubbard $U$ and local density approximation + dynamic mean field theory to describe magnetic and electronic properties of SrRuO${}_3$. We focus on the ferromagnetic phase, illustrating differences between the orthorhombic low temperature structure vs the cubic high temperature structure. We assess how magnetism, spectral function, and cohesive properties are affected by methodology, on-site Hubbard $U$ and double counting corrections. Further, we compare the impact of the impurity solver on the quasiparticle weight $Z$, which is in turn compared to experimental results. The spectral functions resulting from the different treatments are also compared to experimental data. The impact of spin-orbit coupling is also studied, allowing us to determine the orbital moments. In the orthorhombic phase the orbital moments are found to be tilted with respect to the spin moments, emphasising the importance of taking into account the distortion of the oxygen octahedra.

11 pages, 8 figures

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• The effect of double counting, spin density, and Hund interaction in the different DFT+$U$ functionals
• A route to room temperature ferromagnetic ultrathin SrRuO${}_3$ films
• Flexoelectric control of a ferromagnetic metal
• Ferromagnetism and correlation strength in cubic barium ruthenate in comparison to strontium and calcium ruthenate: a dynamical mean field study
• Quasiparticle self-consistent GW calculation of Sr${}_2$RuO${}_4$ and SrRuO${}_3$:
• Phase transitions of LaMnO${}_3$ and SrRuO${}_3$ from DFT + U based machine learning force fields simulations
• Electronic Structure and Magnetism of the Triple-layered Ruthenate Sr${}_4$Ru${}_3$O${}_{10}$
• On the crystalline structure of orthorhombic SrRuO${}_3$: A benchmark study of DFT functionals
• Layer-dependent spin-resolved electronic structure of ferromagnetic triple-layered ruthenate Sr${}_4$Ru${}_3$O${}_{10}$
• Staggered Dzyaloshinskii-Moriya and canting angle in centrosymmetric altermagnetic and ferromagnetic phases: influence on the anomalous Hall effect and Weyl points
• Weak electronic correlations in the cobalt oxychalcogenide superconductor Na2CoSe2O
• Geometrical frustration and incommensurate magnetic order in Na${}_3$RuO${}_4$ with two triangular motifs