Electronic Structure of Materials

In recent years researchers have increasingly recognized the dominant role of the local atomic environment in controlling the electronic structure and properties of materials. This recognition has spawned the real-space approach that provides a coherent framework for the study of perfect and defective crystals and non-crystalline materials. In addition to presenting these ideas this text details the reciprocal-space approach--exemplified in band theory--and draws powerful links between the two approaches. The book includes illustrations and examples of many up-to-date calculations based on density functional theory that are used today as predictive tools in materials science. Throughout the book the mathematical complexity is kept to a minimum while comprehensive problem sets allow readers to master the fundamental concepts. The text provides for students in materials science physics and chemistry a unique introduction to predictive modelling of the electronic structure and properties in today's materials.