Density Functional Studies of Nonlinear Elastic Properties for Zinc-Blende Nitrides

M. Łopuszyński a and J.A. Majewski b a Interdisciplinary Centre for Mathematical and Computational Modelling, Warsaw University, Pawińskiego 5A, 02-106 Warsaw, Poland a Institute of Theoretical Physics, Faculty of Physics, Warsaw University, Hoża 69, 00-681 Warsaw, Poland

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Received: 9 06 2007;

In this paper we present a method of calculating third-order elastic constants Cijk and its application to zinc-blende nitrides AlN, GaN, and InN. Our approach is based on accurate ab initio calculations of both energy and stress as a function of applied strain. Ab initio computations are performed within density functional theory framework. To assess the reliability of the presented method, we compare our theoretical findings for GaAs with experimental results for Cijk available for this material.

DOI: 10.12693/APhysPolA.112.443 PACS numbers: 62.20.Dc, 43.25.+y, 62.50.+p