Přednášející: Vladimir I. Anisimov (Institute of Metal Physics, Russian Academy of Sciences)
Místo: Přednáškový sál Fyzikálního ústavu v Cukrovarnické (Budova A, 1. patro)
Jazyk: anglicky
Pořadatelé:
Sekce fyziky pevných látek
DFT+DMFT method in Wannier functions realization is described and its application to a number of narrow-band systems reported. The studied materials comprises SrVO3, V2O3, Li2VO4, NiO, MnO, FeSb2, LaOFeAs, KCuF3, Ce. The dynamical mean-field theory (DMFT) is a powerful tool to study Coulomb correlations. In order to use it for real materials it should be combined with the density functional theory (DFT) methods. Wannier functions are used as localized orbital’s basis to define Hamiltonian parameters. Coulomb interaction parameters are obtained in “constrained DFT” calculations. DFT+DMFT method was applied to a number of narrow-band materials where correlation affects result in various anomalous physical systems: strongly correlated metals (SrVO3), metal-insulator transition (V2O3, MnO), heavy fermions in d-system (Li2VO4), charge transfer insulator (NiO), correlated covalent insulators (FeSi, FeSb2), novel superconductor (LaOFeAs), Jahn-Teller distortions (KCuF3) or f-electrons localization (Ce).
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