G Zollo et al 2004 J. Phys.: Condens. Matter 16 3923 doi:10.1088/0953-8984/16/23/012
G Zollo1, J Tarus1,2 and R M Nieminen3
Show affiliationsMolecular dynamics with analytical potentials is commonly used to obtain the distribution of defects produced by energetic particles in elemental and compound semiconductors. Collision cascades simulated by model-potential molecular dynamics are used to collect statistical data on the defect distribution but the local structure in such materials as GaAs is commonly recognized to be unreliable in comparison to tight-binding or ab initio total energy calculations. These two methods, however, are not practical in simulations of collision cascades because of their large computational workload. In this paper, we analyse the properties of the basic point defects in GaAs as obtained by using different model potentials and compare them to recent ab initio calculations based on the density-functional theory (DFT) in the local-density approximation (LDA). The aim of this work is to evaluate how close the model potential molecular dynamics predictions are to the benchmark DFT results and which model potential most accurately predicts realistic local structures of point defects.
61.72.J- Point defects and defect clusters
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
61.72.Bb Theories and models of crystal defects
71.15.Pd Molecular dynamics calculations (Car-Parrinello) and other numerical simulations
Issue 23 (16 June 2004)
Received 11 February 2004
Published 28 May 2004
G Zollo et al 2004 J. Phys.: Condens. Matter 16 3923
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