Regensburg 2016 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 61: Correlated Electrons: (General) Theory 1

TT 61.2: Vortrag

Donnerstag, 10. März 2016, 09:45–10:00, H18

Ab-initio study of the finite temperature magnetism in iron and nickel II — •Andreas Hausoel¹, Michael Karolak¹, Ersoy Sasioglu², Alexander Lichtenstein³, Karsten Held⁴, Andrey Katanin⁵, Alessandro Toschi⁴, and Giorgio Sangiovanni¹ — ¹Institut für Theoretische Physik und Astrophysik, Universität Würzburg — ²Peter Grünberg Institut, Forschungszentrum Jülich — ³Institut für Theoretische Physik, Universität Hamburg — ⁴Institute of Solid State Physics, TU Wien — ⁵Institute of Metal Physics, Ekaterinburg

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. By discussing the effects of commonly used approximations (density-density and Slater-Kanamori) we find, that the magnetic ordering mechanisms in iron and nickel are very different.