Focusing on Some Physical Properties of Li2TlIn: an Ab Initio Study

Structural, electronic, elastic and dynamic properties of Li2TlIn were studied for the ground state (i. e. P = 0 kbar) under pressure value 4.53 kbar, using Density Functional Theory (DFT). The electronic band density states (DOS) calculations reveal that crystal is in a metallic structure. Focusing on has shown this compound ductile mechanically stable material both kbar. In addition, phonon dispersion curve DOS obtained by functional perturbation theory. negative frequency values distribution graphs which indicate dynamically unstable state. However, our results show that, when kbar applied, becomes stable.