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LiV2O4: Hund-assisted orbital-selective Mottness

M. Grundner1,2, F. B. Kugler3,4, O. Parcollet3,5, U. Schollwöck1,2, A. Georges6,3,7,8, and A. Hampel3,*

  • *Contact author: mail@alexander-hampel.de

Phys. Rev. B 112, L041106 – Published 7 July, 2025

DOI: https://doi.org/10.1103/m42m-t4dm

Abstract

We show that the remarkably small Fermi-liquid coherence scale and large effective mass observed in LiV2O4 are due to the proximity of a Hund-assisted orbital-selective Mott phase (OSMP). Our work is based on an ab initio dynamical mean-field approach, combining several quantum impurity solvers to capture the physics from high to very low temperature. We find that the Hund coupling plays a crucial role in rearranging the orbital populations and in generating the heavy mass and low coherence scale. The latter is found to be approximately 1–2 Kelvin, even though the most correlated orbital is found to be significantly doped (∼10%) away from half-filling. A flat quasiparticle band appears near the Fermi level as a result of the strong electronic correlations. Finally, we discuss our results in comparison to experiments.

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