Fichthorn, K. A.; Tiwary, Y.; Hammerschmidt, T.; Kratzer, Peter; Scheffler, M.:

An Analytic many-body potential for GaAs(001) homoepitaxy:Bulk and surface properties

In: Physical Review B, Jg. 83 (2011) ; Nr. 19, S. 195328/1-11
ISSN: 1098-0121
Zeitschriftenaufsatz / Fach: Physik
Fakultät für Physik » Theoretische Physik
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) β2(2×4) 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 β2(2×4) reconstruction generally match results from DFT calculations. These studies indicate that the potential is suitable for investigating aspects of GaAs(001) homoepitaxy.