Hubbard interactions in iron-based pnictides and chalcogenides: Slater parametrization, screening channels, and frequency dependence

Article

关键词: MEAN-FIELD THEORY;    STRONGLY CORRELATED SYSTEMS;    ELECTRONIC-STRUCTURE;    PHOTOEMISSION-SPECTROSCOPY;    SUPERCONDUCTIVITY;    SPECTRA;    LIFEAS;    FESE;    GAP;   

DOI  :  10.1103/PhysRevB.94.125147

来源: SCIE

【 摘 要 】

We calculate the strength of the frequency-dependent on-site electronic interactions in the iron pnictides LaFeAsO, BaFe2As2, BaRu2As2, and LiFeAs and the chalcogenide FeSe from first principles within the constrained random phase approximation. We discuss the accuracy of an atomiclike parametrization of the two-index density-density interaction matrices based on the calculation of an optimal set of three independent Slater integrals, assuming that the angular part of the Fe d localized orbitals can be described within spherical harmonics as for isolated Fe atoms. We show that its quality depends on the ligand-metal bonding character rather than on the dimensionality of the lattice: it is excellent for ionic-like Fe-Se (FeSe) chalcogenides and a more severe approximation for more covalent Fe-As (LaFeAsO, BaFe2As2) pnictides. We furthermore analyze the relative importance of different screening channels, with similar conclusions for the different pnictides but a somewhat different picture for the benchmark oxide SrVO3: the ligand channel does not appear to be dominant in the pnictides, while oxygen screening is the most important process in the oxide. Finally, we analyze the frequency dependence of the interaction. In contrast to simple oxides, in iron pnictides its functional form cannot be simply modeled by a single plasmon, and the actual density of modes enters the construction of an effective Hamiltonian determining the low-energy properties.

【 授权许可】

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