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Title: First-principles investigation of cubic BaRuO3: A Hund's metal
Authors: Dasari, Nagamalleswararao
Yamijala, S. R. K. C. Sharma
Jain, Manish
Dasgupta, T. Saha
Moreno, Juana
Jarrell, Mark
Vidhyadhiraja, N. S.
Keywords: Physics
Generalized Gradient Approximation
Quantum Monte-Carlo
Mean-Field Theory
Wannier Functions
Anderson Model
Issue Date: 2016
Publisher: American Physical Society
Citation: Dasari, N.; Yamijala, Srkcs; Jain, M.; Dasgupta, T. S.; Moreno, J.; Jarrell, M.; Vidhyadhiraja, N. S., First-principles investigation of cubic BaRuO3: A Hund's metal. Physical Review B 2016, 94 (8), 9
Physical Review B
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.
Description: Restricted Access
ISSN: 2469-9950
Appears in Collections:Research Articles (Vidhyadhiraja N. S.)

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