Berlin 2015 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 68: Correlated Electrons: (General) Theory 1

TT 68.1: Talk

Wednesday, March 18, 2015, 15:00–15:15, H 3010

Ab-initio study of the finite temperature magnetism in iron and nickel — Michael Karolak¹, •Andreas Hausoel¹, Ersoy Sasioglu², Alessandro Toschi³, Andrey A. Katanin⁴, Karsten Held³, Alexander Lichtenstein⁵, and Giorgio Sangiovanni¹ — ¹Institut für Theoretische Physik und Astrophysik, Universität Würzburg — ²Peter Grünberg Institut, Forschungszentrum Jülich — ³Institute of Solid State Physics, TU Wien — ⁴Institute of Metal Physics, Ekaterinburg — ⁵Institut für Theoretische Physik, Universität Hamburg

The calculation of the ferromagnetic transition temperature of itinerant ferromagnets like iron and nickel has been a very hard problem for theory ever since. This is due to the interplay between strong local interactions and the itinerant character of the electrons. Here we show fully ab-initio DFT+DMFT calculations for bcc-iron and fcc-nickel, using the numerically exact Continuous Time Quantum Monte Carlo method in hybridization expansion. We consider the full cubic Coulomb interaction from cRPA and discuss the effects of different commonly used approximations, i.e. density-density and Slater-Kanamori. This way we obtain the best ab-initio estimates of the transition temperatures of iron and nickel one can achieve with static interactions and neglecting non-local spatial correlations.