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First-principles calculations of 2×2 reconstructions of GaN surfaces.

Salinero, V.T. and Gibson, M.C. and Brand, S. and Clark, S.J. and Abram, R.A. (2005) 'First-principles calculations of 2×2 reconstructions of GaN surfaces.', 27th International Conference on the Physics of Semiconductors : ICPS-27. Flagstaff, Arizona, 26-30 July 2004.


e GaN and other group III nitrides have great importance in a wide range of technological applications. Difficulty in growing good quality epitaxial GaN currently prevents the full technological potential of this material. The ab initio studies presented employed the CASTEP implementation of the pseudopotential-plane wave method in order to obtain the minimum energy configurations of various GaN (0001) 2×2 surfaces involving N atoms. 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.

Item Type:Conference item (Paper)
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Record Created:20 Dec 2010 11:35
Last Modified:20 Jan 2011 15:09

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