Investigation of mechanical and electronic properties of In2Ge2Te6, In2Si2Te6, InGeTe3 ve InSiTe3 Compounds by AB Initio method

In study of this thesis, the structural, mechanical, anisotropy properties, electronic band structure and thermodynamic properties of In2Ge2Te6, In2Si2Te6, InGeTe3 and InSiTe3 compounds in trigonal crystal structure have been investigated using by ab initio method based on density functional theory. The exchange correlation energy were described the generalized gradient approximation (GGA-PBE) scheme. The electronic band structures, elastic constants, bulk modulus, Young's modulus, shear modulus, Poisson's ratios, hardness, Debye temperatures, sound velocities and anisotropy factors of these compounds have been calculated and commented for the first time. The calculated lattice parameters are in agreement with the available experimental data. The calculated results have shown that these compounds are both structural and mechanically stable in considered structure.