Electronic correlations, magnetism and Hund's rule coupling in the ruthenium perovskites SrRuO${}_3$ and CaRuO${}_3$

Abstract

A comparative density functional plus dynamical mean field theory study of the pseudocubic ruthenate materials CaRuO${}_3$ and SrRuO${}_3$ is presented. Phase diagrams are determined for both materials as a function of Hubbard repulsion $U$ and Hund's rule coupling $J$. Metallic and insulating phases are found, as are ferromagnetic and paramagnetic states. The locations of the relevant phase boundaries are determined. Based on the computed phase diagrams, Mott-dominated and Hund's dominated regimes of strong correlation are distinguished. Comparison of calculated properties to experiments indicates that the actual materials are in the Hund's coupling dominated region of the phase diagram so can be characterized as Hund's metals, in common with other members of the ruthenate family. Comparison of the phase diagrams for the two materials reveals the role played by rotational and tilt (GdFeO${}_3$-type) distortions of the ideal perovskite structure. The presence of magnetism in SrRuO${}_3$ and its absence in CaRuO${}_3$ despite the larger mass and larger tilt/rotational distortion amplitude of CaRuO${}_3$ can be understood in terms of density of states effects in the presence of strong Hund's coupling. Comparison of the calculated low-$T$ properties of CaRuO${}_3$ to those of SrRuO${}_3$ provides insight into the effects of magnetic order on the properties of a Hund's metal. The study provides a simultaneous description of magnetism and correlations and explicates the roles played by band theory and Hubbard and Hund's interactions.

References in corpus (20)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Fermi-liquid instabilities at magnetic quantum phase transitions
• Continuous-time Monte Carlo methods for quantum impurity models
• Strong electronic correlations from Hund's coupling
• Coherence-incoherence crossover in the normal state of iron-oxypnictides and importance of the Hund's rule coupling
• Hubbard U and Hund's Exchange J in Transition Metal Oxides: Screening vs. Localization Trends from Constrained Random Phase 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
• Structural, electronic and magnetic properties of SrRuO${}_3$ under epitaxial strain
• Electronic properties of bulk and thin film SrRuO${}_3$: a search for the metal-insulator transition
• Low-energy description of the metal-insulator transition in the rare-earth nickelates
• Metal-Insulator phase diagram and orbital selectivity in 3-orbital models with rotationally invariant Hund coupling
• Antiferromagnetism and the gap of a Mott insulator: Results from analytic continuation of the self-energy
• Conserved quantities of SU(2)-invariant interactions for correlated fermions and the advantages for quantum Monte Carlo simulations
• Characterization of the Schottky Barrier in SrRuO3/Nb:SrTiO3 Junctions
• Evidence for strong electronic correlations in the spectra of Sr${}_2$RuO${}_4$
• Shining light on transition metal oxides: unveiling the hidden Fermi Liquid
• Density functional plus dynamical mean field theory of the metal-insulator transition in early transition metal oxides
• Mott transition in the triangular lattice Hubbard model: a dynamical cluster approximation study

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