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O: Oberflächenphysik
O 50: Hauptvortrag
O 50.1: Invited Talk
Wednesday, March 24, 1999, 15:30–16:00, PC4
Ab initio calculations of the structural and magnetic properties of Fe/Mo(110) — •Wolfgang Hübner — Max-Planck-Insitut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle
The atomic structures were optimized and magnetic moments
calculated for the pseudomorphic Fe overlayers on Mo(110)
substrates employing the full-potential linearized augmented
plane-wave (FLAPW) method. Three slabs were considered: (i) 5
monolayer(ML) Mo(110) substrate, (ii) and (iii)
1 and 2 ML pseudomporphic Fe overlayers on each side of 5 ML
Mo(110) substrate. We found that for the bare Mo substrate, the
top Mo-Mo interlayer spacing is contracted by about 5%. In
addition, the surface strain energy is calculated by varying
the lattice spacings (strain) for the clean Mo slabs.
For the 1 and 2 ML Fe overlayers, both the Fe-Mo
and Fe-Fe interlayer spacings are reduced by about 10%
with respect to the bulk interlayer distances. The magnetic
moments for the surface layers of the 1 and 2 ML Fe overlayers
on top are enhanced to 2.6 µB and 2.8 µB respectively
compared to the bulk value of 2.2 µB. These results
agree very well with some of the previous experimental
observations.