Elastic modulus, optical phonon modes and polaron properties in Al1-xBxN alloys

The results of first-principles plane-wave-based pseudopotential method calculations of the elastic modulus, optical phonon modes, and polaron properties of zinc-blende Al1-xBxN are presented. Good agreement is obtained with the exciting experimental data for AlN and BN compounds. Our results provide predictions for the remaining mixed crystals Al1-xBxN (0 < x < 1) for which no direct experimental or theoretical data are presently available. The compositional dependence of features such as elastic constants and their related mechanical parameters, phonon frequencies, dielectric constants, and polaron parameters was investigated. The study may be useful for the characteristic analysis of AlBN-based quantum well devices. (C) 2012 Elsevier B.V. All rights reserved.