Dresden 2003 – scientific programme

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O: Oberflächenphysik

O 12: Postersitzung (Struktur und Dynamik reiner Oberfl
ächen, Grenzfl
äche fest-flüssig, Nanostrukturen, Teilchen und Cluster, Halbleiteroberfl
ächen und Grenzfl
ächen, Zeitaufgelöste Spektroskopie, Rastersondentechniken, Methodisches)

O 12.32: Poster

Monday, March 24, 2003, 18:00–21:00, P1

Ab-Initio-Investigations of Fe|ZnSe(001) as an Example for Ferromagnet-Semiconductor-Interfaces — •Harald Dobler and Dieter Strauch — Institut für Theoretische Physik, Universität Regensburg, 93040 Regensburg

We investigate the structure and magnetic properties of the (001)-surface of ZnSe covered with iron. In spite of good agreement of the doubled lattice constant of bcc-iron with the lattice constant of ZnSe the structures obviously differ from the expected ideal interface. These deviations are obtained to be most serious for a single monolayer of iron. In this case the change of whole layers can be observed. The influence of structure on magnetic profiles can be noticed clearly. We show the structures and magnetisation profiles obtained for a cover with one, two, three, and four monolayers of iron.

The computations are carried out in the framework of spin polarised density functional theory implemented in the programme package VASP [1,2]. Further we use expansion in plane waves, ultrasoft pseudopotentials, and generalised gradient corrections (GGA). The relaxations of the structures are realised using a conjugate-gradient method.

[1] G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993)

[2] G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996)