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

Timon, V.; Brand, S.; Clark, S.J.; Gibson, M.C.; Abram, R.A.

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


Authors

V. Timon

S. Brand

M.C. Gibson



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.

Citation

Timon, V., Brand, S., Clark, S., Gibson, M., & Abram, R. (2005). First-principles calculations of 2x2 reconstructions of GaN(0001) surfaces involving N, Al, Ga, In, and as atoms. Physical review B, 72(3), https://doi.org/10.1103/physrevb.72.035327

Journal Article Type Article
Publication Date 2005-07
Deposit Date Nov 28, 2006
Publicly Available Date Aug 2, 2010
Journal Physical Review B
Print ISSN 1098-0121
Electronic ISSN 1550-235X
Publisher American Physical Society
Peer Reviewed Peer Reviewed
Volume 72
Issue 3
DOI https://doi.org/10.1103/physrevb.72.035327
Keywords Molecular-beam epitaxy, Crystal-structure, III-Nitrides, Energy, Pseudopotentials, Simulation, Microscopy, Gradient, Defects, Gallium.

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Published Journal Article (385 Kb)
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Copyright Statement
© 2005 by The American Physical Society. All rights reserved.





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