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.

arXiv comment8 pages, 3 figures, proceedings of SCES 2014

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• Local magnetic moments in iron and nickel at ambient and Earth's core conditions
• Ab initio dynamical vertex approximation
• Thermoelectricity in correlated narrow-gap semiconductors
• Merging GW with DMFT and non-local correlations beyond
• Dynamical screening in correlated electron systems - from lattice models to realistic materials
• ComDMFT: a Massively Parallel Computer Package for the Electronic Structure of Correlated-Electron Systems
• A route to room temperature ferromagnetic ultrathin SrRuO${}_3$ films
• Unified picture for the colossal thermopower compound FeSb${}_2$
• Breakdown of the scaling relation of anomalous Hall effect in Kondo lattice ferromagnet USbTe
• Strongly correlated double Dirac fermions
• Towards ab initio calculations with the dynamical vertex approximation
• Parquet approximation for molecules: spectrum and optical conductivity of the Pariser-Parr-Pople model
• Diatomic molecule as a testbed for combining DMFT with electronic structure methods such as $GW$ and DFT
• The AbinitioD$\Gamma$A Project v1.0: Non-local correlations beyond and susceptibilities within dynamical mean-field theory
• 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
• Mass enhancements and band shifts in strongly hole overdoped Fe-based pnictide superconductors: KFe${}_2$As${}_2$ and CsFe${}_2$As${}_2$
• Crystallographic defects in Weyl semimetal LaAlGe
• Full self-consistency versus quasiparticle self-consistency in diagrammatic approaches: Exactly solvable two-site Hubbard Model
• Self-energy self-consistent density functional theory plus dynamical mean field theory