Abstract
There has been a renewed interest in the structure of III-V compound semiconductor (001) surfaces caused by recent experimental and theoretical findings, which indicate that geometries different from the seemingly well-established dimer models describe the surface ground state for specific preparation conditions. We investigate large GaAs and InAs (001) surface reconstructions by means of accurate first-principles total-energy calculations based on a real-space multigrid method. The formation of a α2(2×4) surface model containing single anion dimers in the first and third atomic atomic layers is predicted for a balanced surface stoichiometry for both GaAs and InAs. This structure is stabilized by its favorable electrostatics. Very complex (4×2) reconstructions consisting of three-fold coordinated surface anions and cations and subsurface dimers describe the surface ground state for cation-rich GaAs and InAs surfaces. The electronic properties of this socalled ζ(4×2) structure are discussed in some detail. Several structural models for the Ga-rich GaAs(001)(4×6) surface are investigated, but dismissed on energetic grounds.
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Schmidt, W.G., Hahn, P.H., Bechstedt, F. (2002). GaAs and InAs (001) Surface Structures from Large-scale Real-space Multigrid Calculations. In: Krause, E., Jäger, W. (eds) High Performance Computing in Science and Engineering ’01. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-56034-7_16
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DOI: https://doi.org/10.1007/978-3-642-56034-7_16
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