Ab initio study on heavy-fermion behavior in LiV${}_2$O${}_4$: Role of Hund's coupling and stability

Abstract

LiV${}_2$O${}_4$ is a member of the so-called $3d$ heavy fermion compounds, with effective electron mass exceeding 60 times the free electron mass, comparable to $4f$ heavy fermion compounds. The origin of the strong electron correlation in combination with its metallic character have been a subject of intense theoretical and experimental discussion, with Kondo-like physics and Mott-physics being suggested as its physical origin. Here we report state-of-the art \textit{ab initio} Density Functional Theory + dynamical mean-field theory calculations for LiV${}_2$O${}_4$ for the full three orbital V $t_{2g}$ manifold, and present temperature-dependent spectral properties. We map out the phase diagram for a representative 3-orbital model system as a function of doping and interaction strength, which indicates that LiV${}_2$O${}_4$ is located between two orbital-selective Mott phases, giving rise to a robust strongly correlated Hund's metal behavior. At low temperature we find the emergence of a strongly renormalized sharp quasi-particle peak a few meV above the Fermi level of V $a_{1g}$ character, in agreement with experimental reports.

6 pages with 4 figures, supplemental 2 pages with 3 figures

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Cited by in corpus (4)

• LiV2O4: Hund-Assisted Orbital-Selective Mottness
• Hund flat band in a frustrated spinel oxide
• Correlation-driven 3d Heavy Fermion behavior in LiV2O4
• Exploring the Electronic Nature of Spinel Oxides: A Review of Their Electron Interactions and Prospects