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

International Conference on Strongly Correlated Electron Systems 2014

Tomczak, Jan M.^1

Institute of Solid State Physics, Vienna University of Technology, Vienna

A-1040, Austria^1

关键词: Dynamical mean-field theory;    Electronic correlation;    Empirical findings;    Gw approaches;    Iron pnictides;    Non-local exchange;    Quasi particles;    Strongly correlated materials;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/592/1/012055/pdf
DOI  :  10.1088/1742-6596/592/1/012055

来源: IOP

【 摘 要 】

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.