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

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High Performance Computing in Science and Engineering ’03

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.

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Author information

Authors and Affiliations

  1. Computational Materials Science Group, Institut für Festkörpertheorie und Theoretische Optik, Friedrich-Schiller-Universität, Max-Wien-Platz 1, 07743, Jena, Germany

    W. G. Schmidt, P. H. Hahn, K. Seino, M. Preuß & F. Bechstedt

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  1. W. G. Schmidt
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  2. P. H. Hahn
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  3. K. Seino
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  4. M. Preuß
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  5. F. Bechstedt
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Editor information

Editors and Affiliations

  1. Aerodynamisches Institut der RWTH Aachen, Wuellnerstraße zw. 5 u. 7, 52062, Aachen, Germany

    Egon Krause

  2. Institut für Wissenschaftliches Rechnen, Universität Heidelberg, Im Neuenheimer Feld 368, 69120, Heidelberg, Germany

    Willi Jäger

  3. High Performance Computing Center, Stuttgart — HLRS, Allmandring 30, 70550, Stuttgart, Germany

    Michael Resch

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© 2003 Springer-Verlag Berlin Heidelberg

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Schmidt, W.G., Hahn, P.H., Seino, K., Preuß, M., Bechstedt, F. (2003). Gas-Phase Epitaxy Grown InP(001) Surfaces From Real-Space Finite-Difference Calculations. In: Krause, E., Jäger, W., Resch, M. (eds) High Performance Computing in Science and Engineering ’03. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-55876-4_12

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  • DOI: https://doi.org/10.1007/978-3-642-55876-4_12

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-40850-5

  • Online ISBN: 978-3-642-55876-4

  • eBook Packages: Springer Book Archive

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