First-principles theoretical analysis of thermoelectric properties and electronic topological transitions in chalcogenides

Abstract

The importance of materials has been known and realized for ages. Dating back to 3000 BC the signi cant contribution of materials in the development of civilization was recognized. Starting from the origin of human life on Earth, the Stone Age to the Bronze Age and more recently the use of iron and steel around 1850, which enabled the railroads and helped in the building of the modern infrastructure of the industrial world the central commonality has been materials. Starting in the 1930s understanding of how materials behave in a certain way, and why they di er in properties was made possible with the atomistic understanding allowed by quantum mechanics, that rst explained atoM.S. and then solids. The central domain of Materials Science involves the combination of physics, chemistry, and the focus on the relationship between properties of a material and its microstructure. The development of this eld allowed designing new materials and provided a knowledge base for engineering applications. Properties are the materials way of responding to the environment. For example, the mechanical, electrical and magnetic properties are the responses to mechanical, electrical and magnetic forces, respectively. Other important properties include thermal (heat capacity, transmission of heat), optical (absorption, transmission, and scattering of light), and the chemical stability in contact with the environment.