Accurate modeling of FeSe with screened Fock exchange and Hund's metal correlations

Abstract

We reproduce the electronic properties of FeSe in the high-temperature phase within an ab initio framework that includes screened Fock exchange and local dynamical correlations. We robustly capture the experimental band structure, as long as the system is in the Hund's metal phase. In particular, we account for the shrinking of the Fermi pockets and the sinking below the Fermi level of the hole pocket with $xy$ orbital character. This entails the elusive correct estimate of the Sommerfeld coefficient, and supports the interpretation of non-compensated Fermi pockets seen in ARPES in terms of surface electron doping. More stringently, our modeling matches well the experimental interband optical spectrum, and captures qualitatively the temperature dependence of the thermoelectric power, extremely sensitive to the details of the bands around the Fermi level.

arXiv comment7 pages, 2 figures, Supplementary Material

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• Differentiating Hund from Mott physics in a three-band Hubbard-Hund model: Temperature dependence of spectral, transport, and thermodynamic properties
• FeSe and the missing electron pocket problem
• Hund's metal crossover and superconductivity in the 111 family of iron-based superconductors
• Rationalizing doping and electronic correlations in LaFe${}_2$As${}_2$
• Symmetry-breaking-induced topology in FeSe