MATHEON-ICM WORKSHOP on Free Boundaries and Materials Modeling - Abstract

Lopuszynski, Michal

Modelling nitrides and their alloys - challenges and techniques

Nitrides and their alloys constitute an important group of functional materials for applications in optoelectronics. Their bandgap range covers the spectra from IR to UV region, which makes them particularly suitable for lasers, light emitting diodes as well as detectors. In this talk I will give a brief overview of our theoretical studies on properties of these materials. I will cover ab initio calculations of nonlinear elastic effects [1], virtual crystal approximation (VCA) studies of structural and mechanical properties [2] and give an outline of the valence force field Monte Carlo approach.

[1] M. Lopuszynski, J.A. Majewski, PRB 76, 045203 (2007).

[2] M. Lopuszynski, J. Bartoszek, J.A. Majewski, Acta Phys. Pol. A 112, 449 (2007).