Dresden 2009 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 32: Magnetic Thin Films III
MA 32.4: Vortrag
Donnerstag, 26. März 2009, 11:00–11:15, HSZ 403
Magnetism and interface roughness in Fe/GaAs and Fe3Si/GaAs systems: An ab initio study — •Heike C. Herper and Peter Entel — Theoretische Physik, Universität Duisburg-Essen, 47048 Duisburg, Germany
The combination of Fe or the quasi Heusler Fe3Si with GaAs has attracted quite some interest due to the high spin-polarization of the ferromagnets and the tiny lattice mismatch. However, the actual size of the magnetic moments in hybrid structures depends on the growth conditions, direction, and surface termination. We studied the magnetic properties of Fe and Fe-Si films grown on GaAs with respect to interdiffusion and surface orientation. In case of GaAs(001) surface reconstruction is also included. From our calculations it turns out that nearly no diffusion occurs if Fe3Si is grown on GaAs(110), which seems to be related to the absence of surface reconstruction. The Vienna Ab-initio Simulation Package (VASP) using the Projector Augmented Wave (PAW) method has been employed to study the structural and magnetic properties of the systems [1]. In order to investigate interdiffusion effects additional calculations are performed by using a Korringa-Kohn-Rostoker (KKR) method within the coherent potential approximation (CPA) [2].
[1] G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996); G. Kresse and J. Hafner, Comput. Mater. Sci. 6,15 (1994)
[2] H. Ebert, in Electronic Structure and Physical Properties of Solids, ed. H. Dreyssé, Lecture notes in physics, Vol. 535, 191, Springer; SPR-KKR, version 3.6