Regensburg 2016 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 54: Electron Theory of Magnetism and Micromagnetic Simulations
MA 54.5: Vortrag
Freitag, 11. März 2016, 11:00–11:15, H34
A detailed view on the effect of the spin-orbit coupling on the magnetocrystalline anisotropy: case study of FePt — •Saleem Ayaz Khan1, Peter Blaha2, Hubert Ebert3, Jan Minar1,3, and Ondrej Sipr1,4 — 1University of West Bohemia, Pilsen — 2Technische Universität Wien — 3Ludwig-Maximilians-Universität München — 4Institute of Physics ASCR, Prague
To obtain magnetocrystalline anisotropy (MCA) energy via ab-initio calculations, the spin orbit coupling (SOC) has to be accounted for. This can be done either fully by solving the relativistic Dirac equation or pertubatively via the second variation approach. To assess whether employing one or the other method has got a significant impact on the calculated magnetocrystalline anisotropy is not trivial: different ways of dealing with the SOC are implemented in different codes which rely on different methods and as the MCA energy is very sensitive to various technical parameters, a very careful examination of various convergence parameters has to be performed to get a meaningful comparison. Our study of the MCA of bulk FePt focuses on comparison of results of the Wien2k FLAPW code, where the SOC is implemented via the second variation approach, and of the SPRKKR code, where the Dirac equation is solved using a full-potential KKR Green function method.