Regensburg 2016 – scientific programme
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TT: Fachverband Tiefe Temperaturen
TT 61: Correlated Electrons: (General) Theory 1
TT 61.2: Talk
Thursday, March 10, 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.