Computational Investigation Of Elastic Properties Of Nitride Compounds
Journal Title: International Journal of Modern Engineering Research (IJMER) - Year 2013, Vol 3, Issue 2
Abstract
Abstract: An investigation into the elastic properties of the In GaN compound under high pressure and high temperature was conducted using first-principles calculations based on density functional theory. For the calculation of the elastic properties we have used the Vinet EOS theory of state based on the augmented plane wave (APW) and quantum statistical methods. In this work we have used the all-electron full-potential linear muffin tin orbital (FP-LMTO) method augmented by a plane-wave basis (PLW) to calculate the total energies as well as the basic ground state properties. Exchange-correlation has been accounted for within LDA using the exchange-correlation potential calculated by Vosko et al. and Perdew et al. The results of the calculated properties for the considered compound are discussed and compared to the theoretical works as well as to the experimental data. We have also applied this computational method to InGaN alloys to check its transferability to predict the linear optical and thermodynamic properties from those of their parent compounds.
Authors and Affiliations
Abbès Beloufa
Keywords
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