The investigation of structural, electronical, mechanical, and vibrational properties of tl2mq3 (m=zr, hf; q=s, se, te) type ternary thallium chalcogenes using ab initio method

In this thesis study, we have studied the structural, electronical and mechanical properties of Tl2MQ3 (M=Zr, Hf; Q=S, Se, Te) type ternary thallium chalcogenes by using an initio method in the framework of density functional theory (DFT). We have calculated the lattice parameters, band structures, elastic constants, Debye temperatures, sound velocities shear modulus, poisson ratio, Young modulus etc. of the compounds.