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

نویسندگان

چکیده

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

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ژورنال

عنوان ژورنال: Physical review

سال: 2021

ISSN: ['0556-2813', '1538-4497', '1089-490X']

DOI: https://doi.org/10.1103/physrevb.104.014507