Dynamical mean-field theory for correlated electron materials

Abstract

A brief introduction into the LDA+DMFT approach for the investigation of correlated electron materials is presented. In this scheme ab initio techniques for the calculation of band structures, such as the local density approximation (LDA) or the generalized gradient approximation (GGA), are supplemented by electronic correlations and solved within dynamical mean-field theory (DMFT). In particular, we address a fundamental question: How does the Coulomb repulsion between electrons influence the lattice stability of solids? Results are presented for elemental Fe above the Curie temperature and the iron chalcogenide FeSe. They show that the structural properties of materials such as transition metals and their compounds can only be explained if correlations between the electrons are explicitly taken into account. © 2019 Elsevier Ltd. All rights reserved.