Molecular dynamics study of zinc-blende GaN, AlN and InN

We present a result of the molecular dynamics calculations with used a three-body empirical Tersoff potential. The parameters of the Tersoff potential are determined for nitride compound semiconductors such as GaN, AIN and InN. The structural and thermodynamic properties of GaN, AIN and InN in zinc-blende structure are presented. We report the equilibrium lattice constants, the bulk moduli, the cubic elastic constants, thermal expansion coefficient and specific heat. Good agreement is obtained with recent experimental and theoretical results for all constants.