THE AB INITIO CALCULATION OF THE DYNAMICAL AND THE THERMODYNAMIC PROPERTIES OF THE ZINC-BLENDE GaX (X=N, P, As AND Sb)

Abstract

By this work, we aim to study the dynamical and the thermodynamic properties of the zinc-blende GaX ( X = N , P , As and Sb ) using the Ab initio simulation method. Indeed, we studied the lattice dynamics, the constant-volume specific heat (Cv), the internal energy (U), the entropy (S) and the free energy (F). The observed differences between the properties of GaX elements were discussed. Our results and the available literature data (theoretical and experimental) seems to be in good agreement. Moreover, Cv, U, F and S were calculated by using the harmonic approximation in the calculation of the dynamic lattice vibration. The good agreement between our results of both the phonon frequency, the constant-volume specific heat and the experimental data allows us to conclude that our results of S, U and F of GaX were well predicted.