Regensburg 2013 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 40: Poster Session Correlated Electrons

TT 40.73: Poster

Mittwoch, 13. März 2013, 15:00–19:00, Poster D

Electronic correlations in FeAl: an LDA+DMFT study — •Anna Galler¹, Ciro Taranto¹, Merzuk Kaltak², Giorgio Sangiovanni³, Alessandro Toschi¹, Georg Kresse², and Karsten Held¹ — ¹Institut für Festkörperphysik, Technische Universität Wien, Vienna, Austria — ²Department of Computational Materials Physics, Universität Wien, Sensengasse 8/12, A-1090 Wien, Austria — ³Institut für Theoretische Physik und Astrophysik, Universität Würzburg, Am Hubland, D-97074 Würzburg, Germany

We applied the local density approximation combined with dynamical mean-field theory (LDA+DMFT) to the intermetallic compound FeAl. This material shows unexpected magnetic properties. In fact, experimentally it is known to be nonmagnetic while conventional LDA calculations give a ferromagnetic solution.

We claim that this feature is an effect of nontrivial electronic correlations due to the presence of narrow Fe d bands at the Fermi level. The low energy part of the Hamiltonian was projected onto a set of 9 maximally localized Wannier orbitals, and the interaction parameters were computed using the constrained random-phase approximation (cRPA) approach. A continuous-time quantum Monte Carlo in the hybridization expansion was used as impurity solver for the DMFT. In analogy with the iron pnictides, our results show the important role played by the Hund's coupling, that places FeAl in the class of the so called Hund's metals.