Abstract
A three-body potential (Tersoff potential) coupled with a molecular-dynamics (MD) method have been used to calculate structural and thermodynamic properties of ZnTe in zinc-blende phase. Both of lattice constant and bulk modulus are computed as important ground-state properties, also is determined the cohesive energy. All these properties will be calculated in rock-salt phase where an appropriate adjustment of potential parameters. We extend our investigation to thermodynamic properties, where the lattice thermal expansion, and the specific heat are determined. The elastic properties are also investigated throughout the calculation of elastic constants.
Graphic