Effect of pressure on electronic structure and transport of chalcogenides (ZrSiS and PbTe)

Abstract

Pressure has remained one of the important parameters whose e ect is widely studied to gain insight into the various types of phase transitions in solids. The phase transitions induced by pressure are important as they help in designing new materials which are of great signi cance to the electronic industry. It was predicted that, if su ciently high pressure is applied to hydrogen, one can get a high-temperature superconducting state [1]. Thus, pressure is also important to understand fundamental laws which govern properties of various solids. Pressure can induce structural transition [2, 3, 4] or can a ect the electronic, vibrational and transport properties of materials [5, 6, 7]. The application of pressure on any material increases the interactions and in general increases the scattering processes as the particles are con ned to a smaller volume. To determine these properties, density functional theory has emerged as widely accepted method to determine the ground state properties of materials. The density functional theory can predict the properties at high pressures. The density functional theory provides a way to handle the many-body problem, which will be discussed in detail in next chapter.