This book highlights recent advances in the field of Materials and related computational techniques used to explore various type of materials. Since the field of materials is an interdisciplinary field where researchers from all domains of sciences such as Physical Sciences, Chemical Sciences, Biological Sciences, and Mathematical and Computer Sciences work toward the development of novel materials, the book provides a platform for comprehensive discussions and methods to explore materials development and the properties of novel and existing materials. This book also includes the research work in computational techniques developed by mathematical and machine learning models to understand and design various devices and their applications and properties as an integral part of materials science.