A first principles investigation of cubic BaRuO${}_3$: A Hund's metal

Abstract

A first-principles investigation of cubic-BaRuO${}_3$, by combining density functional theory with dynamical mean-field theory and a hybridization expansion continuous time quantum Monte-Carlo solver, has been carried out. Non-magnetic calculations with appropriately chosen on-site Coulomb repulsion, $U$ and Hund's exchange, $J$, for single-particle dynamics and static susceptibility show that cubic-BaRuO${}_3$ is in a spin-frozen state at temperatures above the ferromagnetic transition point. A strong red shift with increasing $J$ of the peak in the real frequency dynamical susceptibility indicates a dramatic suppression of the Fermi liquid coherence scale as compared to the bare parameters in cubic-BaRuO${}_3$. The self-energy also shows clear deviation from Fermi liquid behaviour that manifests in the single-particle spectrum. Such a clean separation of energy scales in this system provides scope for an incoherent spin-frozen (SF) phase, that extends over a wide temperature range, to manifest in non-Fermi liquid behaviour and to be the precursor for the magnetically ordered ground state.

arXiv comment10 pages, 12 figures, 1 table

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• The importance of electronic correlations in exploring the exotic phase diagram of layered Li${}_x$MnO${}_2$
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• Strong effects of thermally induced low-spin-to-high-spin crossover on transport properties of correlated metals