Computational chemistry of solid state materials : a guide for materials scientists, chemists, physicists and others

Richard Dronskowski

This is the first book to present both classical and quantum-chemical approaches to computational methods, incorporating the many new developments in this field from the last few years. Written especially for non-theoretical readers in a readily comprehensible and implemental style, it includes numerous practical examples of varying degrees of difficulty. Similarly, the use of mathematical equations is reduced to a minimum, focusing only on those important for experimentalists. Backed by many extensive tables containing detailed data for direct use in the calculations, this is the ideal companion for all those wishing to improve their work in solid state research.

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[目次]

  • 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.

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この本の情報

書名 Computational chemistry of solid state materials : a guide for materials scientists, chemists, physicists and others
著作者等 Dronskowski Richard V.
Hoffmann Roald
Dronskowski Richard
出版元 Wiley-VCH-Verl
刊行年月 c2005
ページ数 vi, 294 p.
大きさ 25 cm
ISBN 9783527314102
NCID BA75619089
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言語 英語
出版国 ドイツ
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