QSGW+DMFT: an electronic structure scheme for the iron pnictides and beyond

Abstract

While in strongly correlated materials one often focuses on local electronic correlations, the influence of non-local exchange and correlation effects beyond band-theory can be pertinent in systems with more extended orbitals. Thus in many compounds an adequate theoretical description requires the joint treatment of local and non-local self-energies. Here, I will argue that this is the case for the iron pnictide and chalcogenide superconductors. As an approach to tackle their electronic structure, I will detail the implementation of the recently proposed scheme that combines the quasi-particle self-consistent GW approach with dynamical mean-field theory: QSGW+DMFT. I will showcase the possibilities of QSGW+DMFT with an application on BaFe2As2. Further, I will discuss the empirical finding that in pnictides dynamical and non-local correlation effects separate within the quasi-particle band-width.

8 pages, 3 figures, proceedings of SCES 2014

References in corpus (15)

• Strong electronic correlations from Hund's coupling
• Coherence-incoherence crossover in the normal state of iron-oxypnictides and importance of the Hund's rule coupling
• Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation
• Dynamical Mean-Field Theory within an Augmented Plane-Wave Framework: Assessing Electronic Correlations in the Iron Pnictide LaFeAsO
• Theoretical evidence for strong correlations and incoherent metallic state in FeSe
• Screening and Non-local Correlations in the Extended Hubbard Model from Self-Consistent Combined GW and Dynamical Mean Field Theory
• Combined GW and dynamical mean field theory: Dynamical screening effects in transition metal oxides
• Spectral Properties of Correlated Materials: Local Vertex and Non-Local Two-Particle Correlations from Combined GW and Dynamical Mean Field Theory
• Many-body effects in iron pnictides and chalcogenides -- non-local vs dynamic origin of effective masses
• Pressure-Driven Metal-Insulator Transition in Hematite from Dynamical Mean-Field Theory
• Enhanced Static Approximation to the Electron Self-Energy Operator for Efficient Calculation of Quasiparticle Energies
• Rare-Earth vs. Heavy Metal Pigments and their Colors from First Principles
• Multiplets Matter: The Electronic Structure of Rare-Earth Semiconductors and Semimetals
• Multi-orbital Effects in Optical Properties of Vanadium Sesquioxide
• Optical Properties of Correlated Materials -- or Why Intelligent Windows may look Dirty

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• Unified picture for the colossal thermopower compound FeSb${}_2$
• Breakdown of the scaling relation of anomalous Hall effect in Kondo lattice ferromagnet USbTe
• Hund's metal crossover and superconductivity in the 111 family of iron-based superconductors
• On the Spatial Locality of Electronic Correlations in LiFeAs
• Anisotropy of electronic correlations: On the applicability of local theories to layered materials
• Accurate modeling of FeSe with screened Fock exchange and Hund's metal correlations
• Crystallographic defects in Weyl semimetal LaAlGe