Propriétés structurales, élastiques et dynamiques des semiconducteurs IV-IV

Abstract

The work of this thesis has been the subject of a theoretical study on the SiX (X= C, Ge) semiconductor compounds with a zincblende structure, and their binary alloys. Using ABINIT program, all these studies are based on LDA (the local density approximation) associated with the DFT (the density functional theory). The structural (lattice constant, bulk modulus), mechanical (elastic constant, Zener anisotropy factor, Young’s modulus, isotropic shear modulus, and Poisson’s ratio, sound velocities), vibrational properties (phonon dispersion curves and their frquencies), thermodynamical (Debye temperature, internal energy, free energy, entropy and specific heat) of the SiX (X= C, Ge) semiconductor compounds, and their binary alloys are studied using the virtual crystal approximation (VCA) and the supercell approximations.