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Gas-Phase Epitaxy Grown InP(001) Surfaces From Real-Space Finite-Difference Calculations

In: High Performance Computing in Science and Engineering ’03

Author

Listed:
  • W. G. Schmidt

    (Friedrich-Schiller-Universität, Computational Materials Science Group, Institut für Festkörpertheorie und Theoretische Optik)

  • P. H. Hahn

    (Friedrich-Schiller-Universität, Computational Materials Science Group, Institut für Festkörpertheorie und Theoretische Optik)

  • K. Seino

    (Friedrich-Schiller-Universität, Computational Materials Science Group, Institut für Festkörpertheorie und Theoretische Optik)

  • M. Preuß

    (Friedrich-Schiller-Universität, Computational Materials Science Group, Institut für Festkörpertheorie und Theoretische Optik)

  • F. Bechstedt

    (Friedrich-Schiller-Universität, Computational Materials Science Group, Institut für Festkörpertheorie und Theoretische Optik)

Abstract

Summary Density-functional calculations based on finite-difference discretization and multigrid acceleration are used to explore the atomic and spectroscopic properties of P-rich InP(001)(2x1) surfaces grown in gas-phase epitaxy. These surfaces have been reported to consist of a semiconducting monolayer of buckled phosphorus dimers. This apparent violation of the electron counting principle was explained by effects of strong electron correlation. Our calculations show that the (2x1) reconstruction is not at all a clean surface: it is induced by hydrogen adsorbed in an alternating sequence on the buckled P-dimers. Thus, the microscopic structure of the InP growth plane relevant to standard gas-phase epitaxy conditions is resolved and shown to obey the electron counting rule.

Suggested Citation

  • W. G. Schmidt & P. H. Hahn & K. Seino & M. Preuß & F. Bechstedt, 2003. "Gas-Phase Epitaxy Grown InP(001) Surfaces From Real-Space Finite-Difference Calculations," Springer Books, in: Egon Krause & Willi Jäger & Michael Resch (ed.), High Performance Computing in Science and Engineering ’03, pages 155-166, Springer.
    • Handle: RePEc:spr:sprchp:978-3-642-55876-4_12
    DOI: 10.1007/978-3-642-55876-4_12
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