The investigation the structural, elastic, electronic, thermodynamic and optic properties of TIX (X= Br, I, N, Sb, Se) compounds by ab initio method

In this study, structural, electronic, elastic, thermodynamic and optic properties of TlX (X= Br, I, N, Sb, Se) compounds were calculated using Generalized Gradient Approximation (GGA) and Local Density Approximation (LDA) included in Density Functional Theory (DFT) and ab-initio pseudo potential method. For these compounds, the lattice parameters, band structures, elastic constants, Debye temperature, melting temperatures, sound velocities, Zener anisotropy factors, Poisson ratios, Young and Shear moduli are calculated. The obtained results are compared with the available experimental and theoretical data. Furthermore the pressure dependence of elastic and thermodynamic properties are also investigated. It is found that the method used presented the properties of these compounds quite well.