Electronic Structure of Materials [Paperback]

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.

1. Introduction
1.1. Aims of the Book
1.2. The Universal Equation of State for Metals
1.3. Structure Maps
1.4. The Hydrogen Atom
1.5. Metals, Semiconductors, and Insulators
2. The Diatomic Molecule
2.1. The Review of Bras, Kets and All That
2.2. A Homonuclear Diatomic Molecule: The Hydrogen Molecule
2.3. A Heteronuclear Diatomic Molecule
2.4. Electronegativity
2.5. Bond Energy and Bond Order
3. From the Finite to the Infinite
3.1. Chain Molecules and K-Space
3.2. Bond Order in an Infinite System
3.3. The Density of States: Total and Local
3.4. Band Energy and Bond Energy
3.5. The Moments Theorem
4. Into Two and Three Dimensions
4.1. Solids as Giant Molecules
4.2. The Square Lattice
4.3. The Simple Cubic Lattice
4.4. Brillouin Zones for the B.C.C. and F.C.C. Lattices
4.5. Equation of Motion of an Electron under an External Force
4.6. Holes
4.7. The Fermi Surface
4.8lc<