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000874369 037__ $$aFZJ-2020-01392
000874369 041__ $$aEnglish
000874369 1001_ $$0P:(DE-HGF)0$$aLechermann, Frank$$b0$$eCorresponding author
000874369 1112_ $$aNIC Symposium 2020$$cJülich$$d2020-02-27 - 2020-02-28$$wGermany
000874369 245__ $$aCooperation of Many-Body Physics and Defect Chemistry in Transition-Metal Oxides
000874369 260__ $$aJülich$$bForschungszentrum Jülich GmbH Zentralbibliothek, Verlag$$c2020
000874369 29510 $$aNIC Symposium 2020
000874369 300__ $$a93 - 100
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000874369 4900_ $$aPublication Series of the John von Neumann Institute for Computing (NIC) NIC Series$$v50
000874369 520__ $$aThe 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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