Study of the Structural, Dynamic and Thermodynamic Properties of the III- Antimonides Semiconductors

Abstract

In the present contribution, structural, dynamic, and some thermodynamic properties of the III-Antimonides are studied using the density-functional perturbation theory (DFPT) within the local density approximation (LDA) in combination with the harmonic approximation Our results for the structural properties such as the lattice constant and the bulk modulus were found to agree well with the previous theoretical and experimental works. We have also calculated the phonon dispersion relation, and we found that our phonon calculations show that these compounds are dynamically stable in the zinc blende phase moreover our results of the optical and acoustic phonon frequencies at the high symmetry points Γ, X and L are in good agreement with the available theoretical and experimental data. In addition, the thermodynamic properties, including the free energy, internal energy, entropy, and the heat capacity at constant volume were predicted and discussed.