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|Title:||First-principles investigation of cubic BaRuO3: A Hund's metal|
Yamijala, S. R. K. C. Sharma
Dasgupta, T. Saha
Vidhyadhiraja, N. S.
Generalized Gradient Approximation
|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 http://dx.doi.org/10.1103/PhysRevB.94.085143|
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.|
|Appears in Collections:||Research Articles (Vidhyadhiraja N. S.)|
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