Theoretical Materials Science

The primary goal of a materials scientist is a predictive understanding of materials properties and that requires a clear picture of the role played by electrons in determining the materials' behavior. Only then can one hope to design and build new materials with desired physical, chemical and engineering characteristics. Research is carried out on the basis of quantum mechanics, through solution of the so-called single-particle Schrödinger equation that describes the behavior of electrons in a solid. This book describes one formal approach to solving the Schrödinger equation developed within the framework of multiple scattering theory (MST). It offers a comprehensive and welcome entrée to the field of electronic structure of solids and should serve as a treatise for advanced undergraduates, graduate students and researchers in the field. Topics Include: concepts and formalism; periodic solids and impurities; substitutional alloys; surfaces and interfaces; transport; phonons and photons and formal Green-function theory.