Contribution to a conference proceedings/Contribution to a book

FZJ-2020-01392

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Cooperation of Many-Body Physics and Defect Chemistry in Transition-Metal Oxides

Lechermann, F. (Corresponding author)

2020
Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag Jülich

Please use a persistent id in citations: http://hdl.handle.net/2128/24488

Abstract: 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.

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Contributing Institute(s):

1. John von Neumann - Institut für Computing (NIC)

Research Program(s):

1. 899 - ohne Topic (POF3-899) (POF3-899)

Appears in the scientific report 2020

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Linked articles:

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Book/Proceedings Müller, M. (Editor)Extern* ; Binder, K. (Editor) ; Trautmann, A. (Editor)FZJ*
NIC Symposium 2020: proceedings
2020NIC Symposium, JülichJülich, Germany, 27 Feb 2020 - 28 Feb 20202020-02-272020-02-28 Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, NIC Series 50, v, 424 S. (2020)2020   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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