Münster 1999 – scientific programme

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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 µ_B and 2.8 µ_B respectively

compared to the bulk value of 2.2 µ_B. These results

agree very well with some of the previous experimental

observations.