Physical Properties of Materials: Insights from Ab-Initio Calculations

This book provides an in-depth analysis of the structural, electronic, optical, thermodynamic, and mechanical properties of materials, with a focus on the use of ab initio calculations based on Density Functional Theory (DFT). The work concentrates on two key monochalcogenides, InTe and TlSe, which are gaining increasing attention due to their potential applications in optoelectronics and engineering. The analysis relies on the Wien2k code, coupled with the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method, to offer a detailed understanding of atomic interactions at the quantum scale of these materials. The book is structured to guide the reader through the theoretical foundations of DFT, as well as the computational techniques used to study these materials, ensuring clarity and accessibility for both experienced researchers and newcomers in the field. In addition to computational modeling, the book emphasizes the importance of comparing theoretical predictions with experimental data, thus validating the accuracy of the simulations and strengthening the reliability of the results. The inclusion of comparative analyses enriches the discussion, offering valuable insights into the precision of theoretical methods and their potential to guide future research and innovation in the design of new materials. This book serves as a valuable resource for researchers, engineers, and students involved in materials science, solid-state physics, and related fields. It bridges the gap between theory and application, providing not only a deep dive into the properties of InTe and TlSe but also a broader perspective on the use of computational methods to study and develop new materials. With its rigorous methodological approach, it stands as an essential reference for advancing the understanding of materials at the atomic level and promoting the development of high-performance, energy-efficient materials.