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

Article

关键词: GENERALIZED GRADIENT APPROXIMATION;    QUANTUM MONTE-CARLO;    MEAN-FIELD THEORY;    ELECTRONIC-STRUCTURE;    TRANSPORT-PROPERTIES;    WANNIER FUNCTIONS;    ANDERSON MODEL;    HIGH-PRESSURE;   

DOI  :  10.1103/PhysRevB.94.085143

来源: SCIE

【 摘 要 】

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.

【 授权许可】

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