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TT: Fachverband Tiefe Temperaturen

TT 10: Correlated Electrons: (General) Theory 1

TT 10.3: Vortrag

Montag, 26. März 2012, 15:30–15:45, H 3010

DMFT study of correlated systems in d+p basis sets utilizing a continuous time algorithm — •Nicolaus Parragh, Giorgio Sangiovanni, Alessandro Toschi, Philipp Wissgott, Philipp Hansmann, and Karsten Held — Institut für Festkörperphysik, TU Wien

Ab-initio calculations for strongly correlated materials are nowadays very often performed within the LDA+DMFT scheme, a combination of local density approximation and dynamical mean field theory. Within this approach, a key point is which bands to keep when defining the low energy Hamiltonian for which DMFT self-consistency is performed. We show how the inclusion of p-bands (typically coming from Oxygen ligands on top of the transition metal d-orbitals) in the DMFT cycle affects the physics of the system. This has implications for current research in, e.g., iron and copper based superconductors. We use continuous-time Quantum Monte Carlo algorithm to solve the auxiliary impurity problem and focus on the role of SU(2)-symmetric interactions.