Computational study of structural and elastic properties of random AlGaInN alloys

Details Computational study of structural and elastic properties of random AlGaInN alloys Computational study of structural and elastic properties of random AlGaInN alloys

2010-02-02

arxiv.org/abs/1002.0437v1

Physics

Condensed Matter

Materials Science

Scientific paper

In this work we present a detailed computational study of structural and elastic properties of cubic AlGaInN alloys in the framework of Keating valence force field model, for which we perform accurate parametrization based on state of the art DFT calculations. When analyzing structural properties, we focus on concentration dependence of lattice constant, as well as on the distribution of the nearest and the next nearest neighbour distances. Where possible, we compare our results with experiment and calculations performed within other computational schemes. We also present a detailed study of elastic constants for AlGaInN alloy over the whole concentration range. Moreover, we include there accurate quadratic parametrization for the dependence of the alloy elastic constants on the composition. Finally, we examine the sensitivity of obtained results to computational procedures commonly employed in the Keating model for studies of alloys.

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