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

  • W. G. Schmidt
  • P. H. Hahn
  • K. Seino
  • M. Preuß
  • F. Bechstedt
Conference paper


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.


Surface Band Surface Unit Cell Chemical Beam Epitaxy Compact Finite Difference Scheme Surface Brillouin Zone 
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Copyright information

© Springer-Verlag Berlin Heidelberg 2003

Authors and Affiliations

  • W. G. Schmidt
    • 1
  • P. H. Hahn
    • 1
  • K. Seino
    • 1
  • M. Preuß
    • 1
  • F. Bechstedt
    • 1
  1. 1.Computational Materials Science Group, Institut für Festkörpertheorie und Theoretische OptikFriedrich-Schiller-UniversitätJenaGermany

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