TY  - CONF
AU  - Lechermann, Frank
TI  - Cooperation of Many-Body Physics and Defect Chemistry in Transition-Metal Oxides
VL  - 50
CY  - Jülich
PB  - Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag
M1  - FZJ-2020-01392
T2  - Publication Series of the John von Neumann Institute for Computing (NIC) NIC Series
SP  - 93 - 100
PY  - 2020
AB  - 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.
T2  - NIC Symposium 2020
CY  - 27 Feb 2020 - 28 Feb 2020, Jülich (Germany)
Y2  - 27 Feb 2020 - 28 Feb 2020
M2  - Jülich, Germany
LB  - PUB:(DE-HGF)8 ; PUB:(DE-HGF)7
UR  - https://juser.fz-juelich.de/record/874369
ER  -