Regensburg 2000 – wissenschaftliches Programm

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DS: Dünne Schichten

DS 8: Magnetische Schichten II

DS 8.3: Fachvortrag

Montag, 27. März 2000, 17:45–18:00, H31

Structural, electronic, and magnetic properties of thin fcc Fe films on Cu(001): a full-potential LAPW study — •Xilin Yin and Klaus Hermann — Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany

Full-potential linearized augmented plane wave (FP-LAPW) calculations using both LSDA and GGA functionals for exchange and correlation are performed to investigate structural, electronic, and magnetic properties of Fe/Cu(001) systems where thin Fe films of up to 3 layers are considered. In the calculations, full geometry optimizations of the surface systems are carried out allowing both Fe and Cu surface layers to relax. The results obtained by the LSDA show that the layer spacings are significantly contracted compared to the Cu bulk geometry, while the GGA calculations lead to expanded interlayer distances. The Fe films are found to be ferromagnetic where the atomic magnetic moments depend on the layer position with respect to the Cu(001) substrate. The topmost layers yield always strongly increased and the sublayers slightly increased magnetic moments compared to bulk Fe. Here the GGA values are found to be larger than the corresponding LSDA data which is consistent with previous work.