Solid State Sciences 5 (2003) 1211–1216 www.elsevier.com/locate/ssscie Molecular-dynamics simulations of structural and thermodynamic properties of ZnTe using a three-body potential M.B. Kanoun a , A.E. Merad a , H. Aourag b , J. Cibert c , G. Merad a,∗ a Équipe étude et prédiction de matériaux, LMER, département de physique, faculté des sciences, Université A. Belkaïd, Tlemcen, BP 119, 13000 Tlemcen, Algeria b LERMPS, Université de technologie de Belfort, Montbéliard, site des Sevennas, 90010 Belfort, France c Laboratoire de spectrométrie physique, CNRS UMR 5588, Université J. Fourier, Grenoble I, BP87, 38402 Saint Martin d’Héres, France 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.  2003 Éditions scientifiques et médicales Elsevier SAS. All rights reserved. Keywords: ZnTe; Tersoff model; Molecular-dynamics (MD); Structural properties; Thermodynamic properties 1. Introduction The II–VI compounds have received and still receive considerable interest because of their potential technolog- ical applications. Technological and theoretical interest in II–VI compounds and their alloys in either wurtzite or zinc- blende structures has been growing recently due to their appealing properties in electro-optical and electron-acoustic devices [1–8]. Considerable efforts have been devoted to re- alize a p-type material by doping or growing with impurities such as Li or Cl. In particular, for ZnTe, the recent work of Sato et al. [4,5] demonstrates the fabrication of intrinsic pn-junctions and the realization of pure green ZnTe light- emitting diodes LEDs. Furthermore, in recent years ZnTe has proved to be a particularly interesting dilute magnetic semiconductor when doped with Mn [9,10]. Among semi- conductors, ZnTe can be considered as the last member of the series of tetrahedrally coordinated semiconductors. Fol- lowing the Phillips’s scale [11], the ionicity of this material is f i = 0.6. The high pressure trends observed in the II–VI compounds bear little resemblance to those of the more co- valently bonded semiconductors. * Corresponding author. E-mail address: g_merad@mail.univ-tlemcen.dz (G. Merad). It should be noted that considerable theoretical efforts have been undertaken to predict the high pressure behaviour of the tetrahedrally coordinated compounds [12,13]. Struc- tural stability of the zinc-blende have been investigated using ab initio methods [14,15]. To our knowledge, no structural calculations have been performed on ZnTe using a three- body potential coupled with molecular dynamics simulation. Indeed, the trend in molecular dynamics modeling has been to tailor interatomic potentials to produce close matches be- tween the physical properties of the real system and the model system. In this way, the models should gain predic- tive power with respect to those physical properties that are not directly included by adjustment of the potential. The advantages of the computational approach is that it can provide a much clearer atomic and electronic picture of the materials and their influence on the structures, prop- erties, synthesis and performances. Empirical interatomic potentials for semiconductors have been proposed by many authors for application to dynamic treatments, such as the molecular dynamics method for use in the simulation of complex systems with a large number of atoms, where the application of the first-principle methods is currently limited by the large computational effort. Recently, we have used molecular dynamics simulations with a three-body potential (Tersoff model) to predict the 1293-2558/$ – see front matter  2003 Éditions scientifiques et médicales Elsevier SAS. All rights reserved. doi:10.1016/S1293-2558(03)00154-7