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- W2022021754 abstract "We employ atomic-scale simulation methods to investigate bulk and surface properties of an analytic Tersoff-Abell type potential for describing interatomic interactions in GaAs. The potential is a modified form of that proposed by Albe and colleagues [Phys. Rev. B 66, 035205 (2002)] in which the cut-off parameters for the As-As interaction have been shortened. With this modification, many bulk properties predicted by the potential for solid GaAs are the same as those in the original potential, but properties of the GaAs(001) surface better match results from first-principles calculations with density-functional theory (DFT). We tested the ability of the potential to reproduce the phonon dispersion and heat capacity of bulk solid GaAs by comparing it to experiment and the overall agreement is good. In the modified potential, the GaAs(001) $ensuremath{beta}2(2ifmmodetimeselsetexttimesfi{}4)$ reconstruction is favored under As-rich growth conditions in agreement with DFT calculations. Additionally, the binding energies and diffusion barriers for a Ga adatom on the $ensuremath{beta}2(2ifmmodetimeselsetexttimesfi{}4)$ reconstruction generally match results from DFT calculations. These studies indicate that the potential is suitable for investigating aspects of GaAs(001) homoepitaxy." @default.
- W2022021754 created "2016-06-24" @default.
- W2022021754 creator A5038681873 @default.
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- W2022021754 creator A5088381140 @default.
- W2022021754 date "2011-05-31" @default.
- W2022021754 modified "2023-10-17" @default.
- W2022021754 title "Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties" @default.
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- W2022021754 doi "https://doi.org/10.1103/physrevb.83.195328" @default.
- W2022021754 hasPublicationYear "2011" @default.