Density functional theory and dynamical mean field theory: applications to correlated electron materials

  • The study of systems whose properties are governed by electronic correlations is a corner stone of modern solid-state physics. Often, such systems feature unique and distinct properties like Mott metal-insulator transitions, rich phase diagrams, and high sensitivity to subtle changes in the applied conditions. Whereas the standard approach to electronic structure calculations, density functional theory (DFT), is able to address the complexity of real-world materials but is known to have serious limitations in the description of correlations, the dynamical mean-field theory (DMFT) has become an established method for the treatment of correlated fermions, first on the level of minimal models and later in combination with DFT, termed LDA+DMFT. This thesis presents theoretical calculations on different materials exhibiting correlated physics, where we aim at covering a range in terms of systems --from rather weakly correlated to strongy correlated-- as well as in terms of methods, from DFT calculations to combined LDA+DMFT calculations. We begin with a study on a selection of iron pnictides, a recently discovered family of high-temperature superconductors with varying degree of correlation strength, and show that their magnetic and optical properties can be assessed to some degree within DFT, despite the correlated nature of these systems. Next, extending our analysis to the inclusion of correlations in the framework of LDA+DMFT, we discuss the electronic structure of the iron pnictide LiFeAs which we find to be well described by Fermi liquid theory with regard to many of its properties, yet we see distinct changes in its Fermi surface upon inclusion of correlations. We continue the study of low-energy properties and specifically Fermi surfaces on two more iron pnictides, LaFePO and LiFeP, and predict a topology change of their Fermi surfaces due to the effect of correlations, with possible implications for their superconducting properties. In our last study, we close the circle by presenting LDA+DMFT calculations on an organic molecular crystal on the verge of a Mott metal-insulator transition; there, we find the spectral and optical properties to display signatures of strong electronic correlations beyond Fermi liquid theory.

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Author:Johannes FerberORCiDGND
Referee:Roser ValentíORCiDGND, Lorenz BartoschGND
Advisor:Roser Valentí
Document Type:Doctoral Thesis
Date of Publication (online):2013/01/08
Year of first Publication:2012
Publishing Institution:Universitätsbibliothek Johann Christian Senckenberg
Granting Institution:Johann Wolfgang Goethe-Universität
Date of final exam:2012/12/17
Release Date:2013/01/08
Tag:Correlated systems; Density functional theory; Dynamical mean field theory; Iron pnictides; Solid state theory
Page Number:XI, 125
Dewey Decimal Classification:5 Naturwissenschaften und Mathematik / 53 Physik / 530 Physik
Licence (German):License LogoDeutsches Urheberrecht