First Principle Study of Structural Electronic and Vibrational Properties of Topological Materials

Abstract

The pursuit of advanced materials to meet the demands of modern technology and address global challenges underscores the significance of condensed matter physics. Knowledge to applied condensed matter physics or material science act as a bridge between physics, chemistry and engineering is necessary to understand behavior of a material. Understanding the properties of materials are crucial for developing applications in electronics, energy, transistors, lasers, and high-temperature superconductors. The analysis of materials, focus on their structural, electronic, elastic, magnetic, mechanical, transport, lattice dynamic, thermodynamic, and superconducting properties. This thesis delves into the realm of topological materials, exhibiting unique electronic states resistant to external perturbations. These materials hold promise for applications ranging from microelectronics to quantum computing, offering a path towards the development of innovative materials with unprecedented properties. newlineThe study aims to explore the structural, electronic, elastic, mechanical, and lattice dynamical properties of topological materials using state-of-the-art computational methods based on Density Functional Theory (DFT). It is a powerful tool to estimate the physical properties of materials even before experimental results are known. Moreover, the elastic and mechanical properties are calculated using stress-strain theory. Quantum espresso is used to compute the physical properties of material in this thesis. As topological materials propose numerous promising applications, but this field is still developing. So, it becomes important to study physical properties of these materials to fully harness their capabilities and translate them to practical devices. It is worth study their physical properties in details for practical applications. It provides the prospective for future investigations of topological materials newline newline