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

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 metal phase. In particular, we a...

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Veröffentlicht in:	Physical review. B 2021-07, Vol.104 (1), p.1, Article 014507
Hauptverfasser:	Gorni, Tommaso, Villar Arribi, Pablo, Casula, Michele, de' Medici, Luca
Format:	Artikel
Sprache:	eng
Schlagworte:	Condensed Matter Fermi level High temperature Modelling Physics Strongly Correlated Electrons Temperature dependence
Online-Zugang:	Volltext
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