Effect of geometry on magnetism of Hund's metals: A case study with BaRuO${}_3$

Abstract

In order to explore the effects of structural geometry on properties of correlated metals we investigate the magnetic properties of cubic (3C) and hexagonal (4H) BaRuO${}_3$. While the 3C variant of BaRuO${}_3$ is ferromagnetic below 60K, the 4H phase does not show any long-range magnetic order, however, there is experimental evidence of short-range antiferromagnetic correlations. Employing a combination of computational tools, namely density-functional theory and dynamical mean-field theory calculations, we probe the origin of contrasting magnetic properties of BaRuO${}_3$ in the 3C and 4H structures. Our study reveals that the difference in connectivity of RuO${}_6$ octahedra in the two phases results in different Ru-O covalency, which in turn influences substantially the strengths of screened interaction values for Hubbard $U$ and Hund's rule $J$. With estimated $U$ and $J$ values, the 3C phase turns out to be a ferromagnetic metal, while the 4H phase shows paramagnetic behavior with vanishing ordered moments. However, this paramagnetic phase bears signatures of antiferromagnetic correlations, as confirmed by a calculation of the magnetic susceptibility. We find that the 4H phase is found to be at the verge of antiferromagnetic long-range order, which can be stabilized upon slight changes of screened Coulomb parameters $U$ and $J$, opening up the possibility of achieving a rare example of an antiferromagnetic metal.

References in corpus (10)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Strong electronic correlations from Hund's coupling
• Hybridization expansion impurity solver: General formulation and application to Kondo lattice and two-orbital models
• Dynamical Mean-Field Theory within an Augmented Plane-Wave Framework: Assessing Electronic Correlations in the Iron Pnictide LaFeAsO
• The coherence-incoherence crossover and the mass-renormalization puzzles in Sr2RuO4
• Theoretical evidence for strong correlations and incoherent metallic state in FeSe
• Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations
• A route to room temperature ferromagnetic ultrathin SrRuO${}_3$ films
• Charge transfer model for the electronic structure of layered ruthenates

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