Li2TlIn'in Bazı Fiziksel Özelliklerine Odaklanmak: Bir Temel İlkeler Çalışması

Abstract

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