Ab Initio Study of the Ge3N4 Semiconductor Materials in its Cubic γ Phase: A Computer Simulation

Abstract

The structural and elastic properties of the cubic spinel Ge3N4 semiconductor have been investigated using the ab initio scheme within the generalized gradient approximation in the framework of density functional theory. Quantities such as lattice constants and elastic constants of interest are calculated. A good agreement is found between our results and the other data. Through the lattice dynamics, in which the finite displacement method is used, we have obtained successfully the thermal properties such as the phonon curve, free energy, heat capacity and Debye temperature in the whole temperature range from 0 to 1000K. It is the authors ambition that these results will inspire further experimental study on the Ge-based semiconductors. * Corresponding author: CHEN Dong