Computational Chemistry of Solid State Materials —— A Guide for Materials Scientists, Chemists, Physicists and others

----- 固体材料计算化学：材料科学家、化学家与物理学家及相关者指南

ISBN: 9783527314102 出版年：2008 页码：302 Richard Dronskowski Roald Hoffmann Wiley

Foreword. Preface. 1. CLASSICAL APPROACHES. Ionic Radii Concepts. Electrostatics. Pauling's Rules. Volume Increments. The Bond-Valence Method. Symmetry Principles. 2. QUANTUM-CHEMICAL APPROACHES. Schrodinger'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. 3. 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. 4. EPILOGUE. Epilogue. Bibliography. Index. Acknowledgments.