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Modeling of Structural and Elastic Properties of InxGa1–xN Alloys

Published online by Cambridge University Press:  10 February 2011

Frank Grosse  and
Jörg Neugebauer
Frank Grosse
Affiliation:
Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4–6, D-14195 Berlin (Dahlem), Germany
Jörg Neugebauer
Affiliation:
Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4–6, D-14195 Berlin (Dahlem), Germany
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Abstract

InxGa1-xN alloys are investigated by combining density-functional theory (DFT) calculations and all extended valence force field model (VFF). Based on a large nuniber of ordered InxGa1-xN supercells we determined the accuracy of various valence force field models with respect to ab initio DFT calculations. To get the correct energy difference between the stable wurtzite and the inetastable zincblende phase the inclusion of the ion-ion-interaction within the VFF’ model was necessary. As a direct consequence the inequivalent bonds of the wurtzite structure including the non-ideal c/a ratio and internal u parameter are described correctly. The wurtzite phase is found to be stable against the zincblende phase for all concentrations. The calculated elastic constants and their dependency on In alloy composition enables the determination of the local concentration by simultaneous measurement of the local lattice constants a and c.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 584 , 1999 , 215
Copyright
Copyright © Materials Research Society 2000

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Footnotes

*

Corresponding author. Present address: HRL Laboratories, 3011 Malibu Canyon Road, Malibu, CA 90265, USA. Tel.: +01 310 317 5778; fax: +01 310 317 5679; e-mail: [email protected]

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