Ab initio study on heavy-fermion behavior in LiVO: Role of Hund's coupling and stability
arXiv:2410.08515 · doi:10.1103/PhysRevB.111.L041102
Abstract
LiVO is a member of the so-called heavy fermion compounds, with effective electron mass exceeding 60 times the free electron mass, comparable to 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 LiVO for the full three orbital V 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 LiVO 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 character, in agreement with experimental reports.
arXiv comment6 pages with 4 figures, supplemental 2 pages with 3 figures
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