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Charge Transport through Guanine Crystals

In: High Performance Computing in Science and Engineering, Garching/Munich 2007

Author

Listed:
  • Frank Ortmann

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

  • Martin Preuss

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

  • Björn Oetzel

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

  • Karsten Hannewald

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

  • Friedhelm Bechstedt

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

Abstract

Using ab initio density functional theory (DFT), we study the ground-state geometry and electronic properties of guanine crystals. We present theoretical results for lattice parameters and the electronic density-of-states and band structure. The anisotropy in the band structure is traced back to the geometry, orientation, and overlap of the molecular states. Special emphasis is put on the implications for the charge carrier transport through the crystals.

Suggested Citation

  • Frank Ortmann & Martin Preuss & Björn Oetzel & Karsten Hannewald & Friedhelm Bechstedt, 2009. "Charge Transport through Guanine Crystals," Springer Books, in: Siegfried Wagner & Matthias Steinmetz & Arndt Bode & Matthias Brehm (ed.), High Performance Computing in Science and Engineering, Garching/Munich 2007, pages 687-695, Springer.
    • Handle: RePEc:spr:sprchp:978-3-540-69182-2_52
    DOI: 10.1007/978-3-540-69182-2_52
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