Application of a shell model in molecular dynamics simulation to ZnO with zinc-blende cubic structure

The pressure-volume-temperature (P-V-T) relationship, lattice constant and isothermal bulk modulus of ZnO with zinc-blende cubic structure are studied using the constant temperature and pressure shell model molecular dynamics method with effective pair potentials which consist of the Coulomb, dispersion, and repulsion interaction. It is shown that the calculated structural and thermodynamic parameters including equilibrium volume, lattice constant, isothermal bulk modulus and its pressure derivative at standard condition are in good agreement with the available experimental data and the latest theoretical results. In addition, the isothermal and isobaric properties are discussed on the basis of the corresponding P-V-T relationship, and the volume compression data and isothermal bulk modulus data are predicted up to 300 kbar at 300 K, 1000 K, and 1500 K. The thermodynamic properties of the zinc-blende phase of ZnO are summarized in the 0-300 kbar pressure range and for temperature up to 2000 K. (C) 2007 Elsevier Ltd. All rights reserved.