Dresden 2006 – scientific programme

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HL: Halbleiterphysik

HL 23: Interfaces/surfaces

HL 23.9: Talk

Tuesday, March 28, 2006, 19:15–19:30, BEY 154

Ab initio Calculation of Structural and Electronic Properties of Interfaces between Ionic Compounds: PbTe(rs)/CdTe(zb) — •Roman Leitsmann, L.E. Ramos, and F. Bechstedt — Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, Germany

The structural and electronic properties of {100} and {110} PbTe(rs)/CdTe(zb) interfaces are investigated by means of an ab initio pseudopotential method. Both materials have a strong polar character. The repeated slab approximation to model the interfaces gives rise to resulting dipole moments in the {100} case. Therefore an artificial potential is induced due to the periodic boundary conditions of the super cell approach[1]. We have developed a new scheme to calculate the interface energies and the projected band structures of such systems. First results will be presented and compared with recent experimental observations.

[1] Jörg Neugebauer and Matthias Scheffler, Phys. Rev. B 46, 16067 (1992)