Berlin 2018 – wissenschaftliches Programm
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DS: Fachverband Dünne Schichten
DS 24: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials V (joint session O/MM/DS/TT/CPP)
DS 24.5: Vortrag
Mittwoch, 14. März 2018, 16:15–16:30, HL 001
Magnetocrystalline anisotropy of FePt: LDA+DMFT study — •saleem Ayaz Khan1, Junqing Xu2, johan Schott3, Ondřej Šipr1, and Jan Minár1 — 1University of West Bohemia, Pilsen, Czech Republic — 2LMU Munich, Germany — 3Uppsala University, Sweden
In our recent work (Phys. Rev B, 94, 144436, 2016) we employed ab initio methods (FLAPW and KKR) to get a reliable value for the magnetocrystalline anisotropy (MCA) energy of FePt. The theoretical MCA energy of FePt (3.0 meV) is significantly larger than the experimental value (1.3 meV), implying that the LDA cannot properly describe the MCA of FePt. Considering that the MCA essentially arises from spin orbit coupling it appears that to obtain reasonable agreement with experiments, it is necessary to include orbital correlations. To account realistically for both the electronic and geometric structure of materials, we use a combined density functional and dynamical mean field theory, LDA+DMFT. Our computation is based on the fluctuation exchange approximation and an analytic continuation method for the self-energy. Our results show that dynamical correlation effects are important for a correct treatment of the 3d-5d hybridization in FePt, which in turn plays a significant role for the magnetocrystalline anisotropy