Berlin 2015 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 112: Correlated Electrons: (General) Theory 3

TT 112.4: Vortrag

Freitag, 20. März 2015, 10:15–10:30, H 3010

Magnetic properties of FeAl — •Anna Galler¹, Ciro Taranto¹, Markus Wallerberger¹, Merzuk Kaltak², Giorgio Sangiovanni³, Alessandro Toschi¹, Georg Kresse², and Karsten Held¹ — ¹Institut für Festkörperphysik, TU Wien — ²Department of Computational Materials Physics, Universität Wien — ³Institut für Theoretische Physik und Astrophysik, Universität Würzburg

While the intermetallic FeAl is found to be paramagnetic in experiment, standard band-theory predicts the material to be ferromagnetic. We show that this discrepancy can be overcome by a better treatment of electronic correlations within LDA+DMFT (local density approximation combined with dynamical mean field theory). In fact, our results show no magnetization and a paramagnetic Pauli-like susceptibility for the whole range of temperature investigated. The origin for this behavior are short-time local magnetic moments that fluctuate in time.

We performed bandstructure calculations and projected the low energy part of the Hamiltonian onto a set of 9 maximally localized Wannier orbitals. The interaction parameters for our d+p model were computed within cRPA and for the numerical solution of the impurity problem we used a continuous-time quantum Monte Carlo algorithm in its hybridization expansion.