Dronskowski, Richard Computational Chemistry of Solid State Materials A Guide for Materials Scientists, Chemists, Physicists and others
1. Edition - November 2005 125.- Euro 2005. VI, 294 Pages, Hardcover 300 Fig. - Practical Approach Book - ISBN-10: 3-527-31410-5 ISBN-13: 978-3-527-31410-2 - Wiley-VCH, Weinheim
Short description The first book to present both classical and quantum-chemical approaches is written in a readily comprehensible and implemental style. It includes numerous practical examples of varying difficulty, with mathematical equations reduced to only those important for experimentalists.
From the contents From the Contents: CLASSICAL APPROACHES Ionic Radii Concepts Electrostatics Pauling´s Rules Volume Increments The Bond-Valence Method Symmetry Principles QUANTUM-CHEMICAL APPROACHES Schrödinger´s Equation Basis Sets for Molecules Three Myths of Chemical Bonding Bloch´s Theorem Reciprocal Space and the k Quantum Number Band Structure Density-of-States and Basic Electron Partitioning Exchange and Correlation Electron Localization How to deal with Exchange and Correlation DFT Beyond DFT Absolute Electronegativity and Hardness Potentials and Basic Sets in Solids Structure Optimization Molecular Dynamics Practical Aspects Computer Implementations THE THEORETICAL MACHINERY AT WORK Structure and Energetics Structural Alternatives: Transition-Metal Nitrides Structure and Physical Properties: Cerium Pnictides Structures by Peiersl Distortions: Tellurium Itinerant Magnetism: The Transition-Metals Itinerant Magnetism: Transition Metal Compounds Atomic Dynamics in Fe:AlN Nanocomposites Structural versus Electronic Distortions: MnAl Challenging Theory:Mercury Carbodiimide and Cyanamide Quasi-Binary Oxynitrides Into the Valid: The Sn/Zn System Predicting Oxynitrides: VON and High-Pressure Phases Predicting Magnetic Cyanamides and Carbodiimides Predicting Magnetic Nitrides EPILOGUE Into the Void: The Sn/Zn System
