Ab Initio Study of Electric Transport and Interlayer Exchange Coupling in Fe-Si-Fe Systems |
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| Authors: | H.C. Herper P. Weinberger L. Szunyogh C. Sommers P. Entel |
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| Affiliation: | 1. Center for Computational Materials Science , Gumpendorferstr. 1a, Vienna , A-1060 , Austria;2. Center for Computational Materials Science , Gumpendorferstr. 1a, Vienna , A-1060 , Austria;3. Department of Theoretical Physics , Budapest University of Technology and Economics , Budafoki út 8, Budapest , H-1521 , Hungary;4. Laboratoire de Physique des Solides , Université de Paris-Sud , Orsay , 1405 , France;5. Theoretical Low-Temperature Physics , Gerhard Mercator University , Duisburg , 47048 , Germany |
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| Abstract: | We present a first principles study of the magnetoresistance (MR) perpendicular to the planes of atoms and the interlayer exchange coupling (IEC) in Fe-Si-Fe trilayers. In both cases the dependence on the number of spacer layers is investigated, whereby the spacer thickness ranges between 3 and 21 Å for the IEC and extends to 33 Å for the MR in order to obtain the asymptotic behavior. Additionally, the influence of alloy formation at the interfaces on the MR and the IEC is examined. The calculations of the electronic structure are performed within the fully relativistic spin-polarized screened Korringa-Kohn-Rostoker method and the transport properties are derived from the Kubo-Greenwood equation. Our results give evidence that inter-diffusion is one of the origins of the small MR, which is observed experimentally in Fe/Si/Fe trilayers. AFM coupling occurs for spacers thicker than 4 Å which is in accordance with the experimental findings. It seems that interdiffusion stabilizes AFM coupling in Fe-Si-Fe trilayers. |
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| Keywords: | Magnetic Heterostructures Electrical Transport First-principles Calculations |
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