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

Computational Chemistry of Solid State Materials......Page 4
Contents......Page 8
Foreword Materials: the Bridge Between Chemistry and Physics......Page 10
Preface......Page 12
1 Classical Approaches......Page 16
1.1 Ionic Radii and Related Concepts......Page 17
1.2 Electrostatics......Page 29
1.3 Pauling’s Rules......Page 36
1.4 Volume Increments......Page 39
1.5 The Bond-valence Method......Page 44
1.6 Symmetry Principles......Page 51
2 Quantum-chemical Approaches......Page 54
2.1 Schrödinger’s Equation......Page 55
2.2 Basis Sets for Molecules......Page 63
2.3 Three Myths of Chemical Bonding......Page 66
2.4 Bloch’s Theorem......Page 70
2.5 Reciprocal Space and the k Quantum Number......Page 73
2.6.1 One-dimensional Systems......Page 77
2.6.2 Structural Distortions......Page 84
2.6.3 Higher Dimensions......Page 86
2.7 Density-of-states and Basic Electron Partitioning......Page 90
2.8 Energy-resolved Electron and Energy Partitioning......Page 95
2.9 Exchange and Correlation......Page 104
2.10 Electron Localization......Page 110
2.11 How to Deal with Exchange and Correlation......Page 114
2.11.1 Ignoring it or Pretending to do so......Page 115
2.11.2 The Hartree Approximation......Page 120
2.11.3 The Hartree–Fock Approximation......Page 121
2.12 Density-functional Theory......Page 126
2.12.1 Exchange–Correlation Functionals......Page 130
2.13 Beyond Density-functional Theory......Page 133
2.14 Absolute Electronegativity and Hardness......Page 137
2.15 Potentials and Basis Sets in Solids......Page 144
2.15.1 Empirical Tight-binding and Nonempirical Relatives......Page 146
2.15.2 Pseudopotentials......Page 148
2.15.3 Cellular (Augmentation) Methods......Page 152
2.15.4 Linear Methods......Page 154
2.15.5 Modern Developments......Page 156
2.16 Structure Optimization......Page 159
2.17 Molecular Dynamics......Page 160
2.18 Practical Aspects......Page 164
2.18.1 Structural Models......Page 165
2.18.2 Energy, Enthalpy, Entropy and Gibbs Energy......Page 167
2.19 Computer Implementations......Page 169
3 The Theoretical Machinery at Work......Page 174
3.1 Structure and Energetics: Calcium Oxide......Page 175
3.2 Structural Alternatives: Transition-metal Nitrides......Page 182
3.3 Structure and Physical Properties: Cerium Pnictides......Page 189
3.4 Structures by Peierls Distortions: Tellurium......Page 194
3.5 Itinerant Magnetism: The Transition Metals......Page 201
3.6 Itinerant Magnetism: Transition-metal Compounds......Page 211
3.7 Atomic Dynamics in Fe:AlN Nanocomposites......Page 220
3.8 Structural versus Electronic Distortions: MnAl......Page 227
3.9 Challenging Theory: Mercury Carbodiimide and Cyanamide......Page 234
3.10 Quasi-binary Oxynitrides: TaON and CoO(1–x)N(x)......Page 241
3.11 Into the Void: The Sn/Zn System......Page 249
3.12 Predicting Oxynitrides: High-pressure Phases and VON......Page 254
3.13 Predicting Magnetic Cyanamides and Carbodiimides......Page 259
3.14 Predicting Ternary Magnetic Nitrides......Page 267
4 Epilogue......Page 274
Bibliography......Page 277
Index......Page 290
Acknowledgments......Page 302