Structural and Dynamical Properties of Zincblende GaN

The structural and dynamical properties of zincblende b-GaN are calculated within a three-body Tersoff potential coupled with a molecular-dynamics simulation scheme for a temperature ranging from 300 to 900 K. A good agreement between the calculated and experimental values of the lattice constant, the bulk modulus and its derivative, and the cohesion energy are obtained. We have also calculated the lattice constants, lattice thermal expansion, and specific heat. In order to elucidate the microscopic behavior of mobile atoms with temperature, the diffusion mechanism has been predicted using this scheme. The structural properties of GaN in the rocksalt structure are also studied and compared with other works.