Computational Chemistry of Solid State Materials

✍ Scribed by Richard Dronskowski, Roald Hoffmann

• Publisher: Wiley
• Year: 2006
• Tongue: English
• Leaves: 302
• Category: Library

✦ Synopsis

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.

✦ Table of Contents

Computational Chemistry of Solid State Materials......Page 3
Contents......Page 7
Foreword Materials: the Bridge Between Chemistry and Physics......Page 9
Preface......Page 11
1 Classical Approaches......Page 15
1.1 Ionic Radii and Related Concepts......Page 16
1.2 Electrostatics......Page 28
1.3 Pauling’s Rules......Page 35
1.4 Volume Increments......Page 38
1.5 The Bond-valence Method......Page 43
1.6 Symmetry Principles......Page 50
2 Quantum-chemical Approaches......Page 53
2.1 Schrödinger’s Equation......Page 54
2.2 Basis Sets for Molecules......Page 62
2.3 Three Myths of Chemical Bonding......Page 65
2.4 Bloch’s Theorem......Page 69
2.5 Reciprocal Space and the k Quantum Number......Page 72
2.6.1 One-dimensional Systems......Page 76
2.6.2 Structural Distortions......Page 83
2.6.3 Higher Dimensions......Page 85
2.7 Density-of-states and Basic Electron Partitioning......Page 89
2.8 Energy-resolved Electron and Energy Partitioning......Page 94
2.9 Exchange and Correlation......Page 103
2.10 Electron Localization......Page 109
2.11 How to Deal with Exchange and Correlation......Page 113
2.11.1 Ignoring it or Pretending to do so......Page 114
2.11.2 The Hartree Approximation......Page 119
2.11.3 The Hartree–Fock Approximation......Page 120
2.12 Density-functional Theory......Page 125
2.12.1 Exchange–Correlation Functionals......Page 129
2.13 Beyond Density-functional Theory......Page 132
2.14 Absolute Electronegativity and Hardness......Page 136
2.15 Potentials and Basis Sets in Solids......Page 143
2.15.1 Empirical Tight-binding and Nonempirical Relatives......Page 145
2.15.2 Pseudopotentials......Page 147
2.15.3 Cellular (Augmentation) Methods......Page 151
2.15.4 Linear Methods......Page 153
2.15.5 Modern Developments......Page 155
2.16 Structure Optimization......Page 158
2.17 Molecular Dynamics......Page 159
2.18 Practical Aspects......Page 163
2.18.1 Structural Models......Page 164
2.18.2 Energy, Enthalpy, Entropy and Gibbs Energy......Page 166
2.19 Computer Implementations......Page 168
3 The Theoretical Machinery at Work......Page 173
3.1 Structure and Energetics: Calcium Oxide......Page 174
3.2 Structural Alternatives: Transition-metal Nitrides......Page 181
3.3 Structure and Physical Properties: Cerium Pnictides......Page 188
3.4 Structures by Peierls Distortions: Tellurium......Page 193
3.5 Itinerant Magnetism: The Transition Metals......Page 200
3.6 Itinerant Magnetism: Transition-metal Compounds......Page 210
3.7 Atomic Dynamics in Fe:AlN Nanocomposites......Page 219
3.8 Structural versus Electronic Distortions: MnAl......Page 226
3.9 Challenging Theory: Mercury Carbodiimide and Cyanamide......Page 233
3.10 Quasi-binary Oxynitrides: TaON and CoO(1–x)N(x)......Page 240
3.11 Into the Void: The Sn/Zn System......Page 248
3.12 Predicting Oxynitrides: High-pressure Phases and VON......Page 253
3.13 Predicting Magnetic Cyanamides and Carbodiimides......Page 258
3.14 Predicting Ternary Magnetic Nitrides......Page 266
4 Epilogue......Page 273
Bibliography......Page 276
Index......Page 289
Acknowledgments......Page 301

✦ Subjects

Химия и химическая промышленность;Информационные технологии в химической промышленности;Вычислительная химия;