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Large-Scale Ab initio Simulations for Embedded Nanodots

In: High Performance Computing on Vector Systems 2006

Author

Listed:
  • R. Leitsmann

    (Friedrich-Schiller-Universität Jena, Institut für Festkörpertheorie und -optik)

  • F. Fuchs

    (Friedrich-Schiller-Universität Jena, Institut für Festkörpertheorie und -optik)

  • J. Furthmüller

    (Friedrich-Schiller-Universität Jena, Institut für Festkörpertheorie und -optik)

  • F. Bechstedt

    (Friedrich-Schiller-Universität Jena, Institut für Festkörpertheorie und -optik)

Abstract

We present the equilibrium interface geometries for (110), (100), and (111) 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 corresponding interface energies are calculated and used to predict the thermodynamic equilibrium crystal shape (ECS) of embedded PbTe nanodots in a CdTe host matrix. These ECSs are used as a starting point for ab initio structural optimizations of the embedded PbTe-dots. The results are compared with recent high resolution cross-sectional transmission microscopy investigations.

Suggested Citation

  • R. Leitsmann & F. Fuchs & J. Furthmüller & F. Bechstedt, 2007. "Large-Scale Ab initio Simulations for Embedded Nanodots," Springer Books, in: Michael Resch & Thomas Bönisch & Sunil Tiyyagura & Toshiyuki Furui & Yoshiki Seo & Wolfgang Bez (ed.), High Performance Computing on Vector Systems 2006, pages 153-160, Springer.
    • Handle: RePEc:spr:sprchp:978-3-540-68743-6_11
    DOI: 10.1007/978-3-540-68743-6_11
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