${\mathrm{LiV}}_2{\mathrm{O}}_4$ is a member of the so-called $3d$ heavy fermion (HF) compounds, with effective electron mass exceeding 60 times the free electron mass, comparable with $4f$ HF 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 and Mott physics being suggested as its physical origin. Here, we report state-of-the art ab initio density functional theory $+$ dynamical mean-field theory calculations for ${\mathrm{LiV}}_2{\mathrm{O}}_4$ for the full three-orbital V $t_{2g}$ manifold and present temperature-dependent spectral properties. We map out the phase diagram for a representative three-orbital model system as a function of doping and interaction strength, which indicates that ${\mathrm{LiV}}_2{\mathrm{O}}_4$ 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 quasiparticle peak a few meV above the Fermi level of V $a_{1g}$ character, in agreement with experimental reports.

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• Electronic structure
• Heavy-fermion systems
• Transition metal oxides
• DFT+DMFT