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First-principles calculations of 2x2 reconstructions of GaN(0001) surfaces involving N, Al, Ga, In, and As atoms.

Timon, V. and Brand, S. and Clark, S. J. and Gibson, M. C. and Abram, R. A. (2005) 'First-principles calculations of 2x2 reconstructions of GaN(0001) surfaces involving N, Al, Ga, In, and As atoms.', Physical review B., 72 (3). 035327.

Abstract

The ab initio studies presented here employed a pseudopotential-plane-wave method in order to obtain the minimum-energy configurations of various 22 GaN0001 surfaces involving N, Al, Ga, In, and As atoms. Comparison of the various possible reconstructions allows predictions to be made regarding the most energetically favorable configurations. Such comparisons depend on the value of the effective chemical potential of each atomic species, which can be related directly to experimental growth conditions. The most stable structure as a function of chemical potentials is determined. Based on these results we have characterized the effect of N in the adlayer surface and the stability dependence with number of substitutions as a function of the model employed and the possible surfactant character of some of the added atoms. Surface phase diagrams as a function of the chemical potential have been calculated to show the phase transition between the different reconstructions.

Item Type:Article
Keywords:Molecular-beam epitaxy, Crystal-structure, III-Nitrides, Energy, Pseudopotentials, Simulation, Microscopy, Gradient, Defects, Gallium.
Full text:PDF - Published Version (377Kb)
Status:Peer-reviewed
Publisher Web site:http://dx.doi.org/10.1103/PhysRevB.72.035327
Publisher statement:© 2005 by The American Physical Society. All rights reserved.
Record Created:28 Nov 2006
Last Modified:15 Dec 2010 15:37

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