%0 Conference Paper
%A Lechermann, Frank
%T Cooperation of Many-Body Physics and Defect Chemistry in Transition-Metal Oxides
%V 50
%C Jülich
%I Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag
%M FZJ-2020-01392
%B Publication Series of the John von Neumann Institute for Computing (NIC) NIC Series
%P 93 - 100
%D 2020
%< NIC Symposium 2020
%X The problem of defects in correlated materials is at the heart of the fascinating phenomenology of many of these compounds. A vast number of prominent features of strongly correlated systems, such as e. g. high-temperature superconductivity in cuprates and iron pnictides, or heavy-fermion physics in Ce-based compounds is often directly associated with a defect-crystal state. Already the very concept of a doped Mott-insulator builds up on the understanding of impurities implanted in an otherwise perfect crystal lattice. However, a deeper understanding of the realistic physics is then connected to a faithful description of the defect chemistry underlying the material under consideration. We here show that the combination of density functional theory (DFT) with dynamical mean-field theory (DMFT) provides a proper tool to elucidate this realistic interplay between many-body physics and defect chemistry. Focus is on transition-metal oxides which are well known to harbour diverse manifestations of electronic correlations. Two prominent concrete examples, the paramagnetic metal-to-insulator transition in V$_{2}$O$_{3}$ driven by chromium doping, and the long-standing issue of lithium-doped NiO will be addressed in some detail.
%B NIC Symposium 2020
%C 27 Feb 2020 - 28 Feb 2020, Jülich (Germany)
Y2 27 Feb 2020 - 28 Feb 2020
M2 Jülich, Germany
%F PUB:(DE-HGF)8 ; PUB:(DE-HGF)7
%9 Contribution to a conference proceedingsContribution to a book
%U https://juser.fz-juelich.de/record/874369