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

doi:10.1103/PhysRevB.94.125147

CORC > 北京大学 > 化学与分子工程学院

	Hubbard interactions in iron-based pnictides and chalcogenides: Slater parametrization, screening channels, and frequency dependence
	van Roekeghem, Ambroise ; Vaugier, Loig ; Jiang, Hong ; Biermann, Silke
刊名	PHYSICAL REVIEW B
	2016
关键词	MEAN-FIELD THEORY STRONGLY CORRELATED SYSTEMS ELECTRONIC-STRUCTURE PHOTOEMISSION-SPECTROSCOPY SUPERCONDUCTIVITY SPECTRA LIFEAS FESE GAP
DOI	10.1103/PhysRevB.94.125147
英文摘要	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.; European Research Council under Consolidator grant scheme [617196]; IDRIS/GENCI [t2016091393]; Natural Science Foundation of China [21211130098, 21373017, 21321001]; Cai Yuanpei program; SCI(E); ARTICLE; ambroise.van-roekeghem@polytechnique.edu; 12; 94
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/456916]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	van Roekeghem, Ambroise,Vaugier, Loig,Jiang, Hong,et al. Hubbard interactions in iron-based pnictides and chalcogenides: Slater parametrization, screening channels, and frequency dependence[J]. PHYSICAL REVIEW B,2016.
APA	van Roekeghem, Ambroise,Vaugier, Loig,Jiang, Hong,&Biermann, Silke.(2016).Hubbard interactions in iron-based pnictides and chalcogenides: Slater parametrization, screening channels, and frequency dependence.PHYSICAL REVIEW B.
MLA	van Roekeghem, Ambroise,et al."Hubbard interactions in iron-based pnictides and chalcogenides: Slater parametrization, screening channels, and frequency dependence".PHYSICAL REVIEW B (2016).