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Ab initio Simulations of PbTe-CdTe Nanostructures

In: High Performance Computing in Science and Engineering `07

Author

Listed:
  • R. Leitsmann

    (Friedrich-Schiller-Universität Jena, European Theoretical Spectroscopy Facility (ETSF) and Institut für Festkörpertheorie und -optik)

  • F. Bechstedt

    (Friedrich-Schiller-Universität Jena, European Theoretical Spectroscopy Facility (ETSF) and Institut für Festkörpertheorie und -optik)

Abstract

We present electronic band structures for the (110), and (100) PbTe/ CdTe interfaces. The first principles calculations are based on large supercells containing a large number of atoms, which have to be treated fully quantum mechanically. The treatment of free standing nanodots is conceptual more difficult. For the nearly ionic IV-VI semiconductor nanodots we introduce a novel passivation scheme to model the dot-vacuum interfaces. First results for the electronic structure of PbTe nanodots embedded in a CdTe matrix are presented.

Suggested Citation

  • R. Leitsmann & F. Bechstedt, 2008. "Ab initio Simulations of PbTe-CdTe Nanostructures," Springer Books, in: Wolfgang E. Nagel & Dietmar Kröner & Michael Resch (ed.), High Performance Computing in Science and Engineering `07, pages 107-116, Springer.
    • Handle: RePEc:spr:sprchp:978-3-540-74739-0_8
    DOI: 10.1007/978-3-540-74739-0_8
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