STRUCTURAL AND DYNAMICAL PROPERTIES OF ZINCBLENDE GAN

The structural and dynamical properties of zincblende beta-GaN are cal culated 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 coh esion energy are obtained. We have also calculated the lattice constan ts, lattice thermal expansion, and specific heat. In order to elucidat e the microscopic behavior of mobile atoms with temperature, the diffu sion mechanism has been predicted using this scheme. The structural pr operties of GaN in the rocksalt structure are also studied and compare d with other works.