First-principles investigation of cubic BaRuO3: A Hund's metal

Dasari, Nagamalleswararao and Yamijala, Sharma SRKC and Jain, Manish and Dasgupta, Saha T and Moreno, Juana and Jarrell, Mark and Vidhyadhiraja, NS (2016) First-principles investigation of cubic BaRuO3: A Hund's metal. In: PHYSICAL REVIEW B, 94 (8).

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Abstract

A first-principles investigation of cubic BaRuO3, by combining density functional theory with dynamical mean-field theory and a hybridization expansion continuous time quantum Monte Carlo solver, has been carried out. Nonmagnetic calculations with appropriately chosen on-site Coulomb repulsion U and Hund's exchange J for single-particle dynamics and static susceptibility show that cubic BaRuO3 is in a spin-frozen state at temperatures above the ferromagnetic transition point. A strong redshift 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 BaRuO3. The self-energy also shows clear deviation from Fermi liquid behavior 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 behavior and to be the precursor for the magnetically ordered ground state.

Item Type:	Journal Article
Publication:	PHYSICAL REVIEW B
Additional Information:	Copy right for this article belongs to the AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Department/Centre:	Division of Physical & Mathematical Sciences > Physics
Date Deposited:	08 Oct 2016 06:57
Last Modified:	08 Oct 2016 06:57
URI:	http://eprints.iisc.ac.in/id/eprint/54932

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