Electronic Structure Methods for Complex Materials The orthogonalized linear combination of atomic orbitals

by Ching, Wai-Yim; Rulis, Paul

• ISBN13: 9780199575800
• ISBN10: 0199575800
• Format: Hardcover
• Copyright: 2012-07-22
• Publisher: Oxford University Press

Summary

Density functional theory (DFT) has blossomed in the past few decades into a powerful tool that is used by experimentalists and theoreticians alike. This book highlights the extensive contributions that the DFT-based OLCAO method has made to progress in this field and it demonstrates its competitiveness for performing ab initio calculations on large and complex models of practical systems.

Author Biography

Wai-Yim Ching is Curators' Professor of Physics at the University of Missouri-Kansas City. Paul Rulis is an Assistant Professor of Physics at the University of Missouri-Kansas City.

Table of Contents

Electronic Structure Methods in Materials Theory	p. 1
Introduction	p. 1
One electron methods	p. 2
Quantum chemical approaches and solid state methods	p. 3
The OLCAO method	p. 3
Historical Account of the LCAO Method	p. 6
Early days of the band theory of solids	p. 6
Origin of the LCAO method	p. 7
Use of Gaussian orbitals in LCAO calculations	p. 8
Beginning of the OLCAO method	p. 10
Current status and future trends of the OLCAO method	p. 11
Basic Theory and Techniques of the OLCAO Method	p. 14
The atomic basis functions	p. 14
Bloch functions and the Kohn-Sham equation	p. 18
The site-decomposed potential function	p. 21
The technique of Gaussian transformation	p. 24
The technique of core orthogonalization	p. 28
Brillouin zone integration	p. 31
Special advantages in the OLCAO method	p. 32
Calculation of Physical Properties Using the OLCAO Method	p. 35
Band structure and band gap	p. 35
Density of states and its partial components	p. 37
Effective charges, bond order, and the localization index	p. 38
Spin-polarized band structures	p. 40
Scalar relativistic corrections and spin-orbit coupling	p. 41
Magnetic properties	p. 44
Linear optical properties and dielectric functions	p. 45
Conductivity function in metals	p. 47
Non-linear optical properties of insulators	p. 49
Bulk properties and geometry optimization	p. 50
Application to Semiconductors and Insulators	p. 53
Elemental and binary semiconductors	p. 53
Binary insulators	p. 55
Oxides	p. 57
Binary oxides	p. 57
Ternary oxides	p. 62
Laser host crystals	p. 67
Quaternary oxides and other complex oxides	p. 69
Nitrides	p. 70
Binary nitrides	p. 70
Spinel nitrides	p. 73
Ternary and quaternary nitrides and oxynitrides	p. 75
Other complex nitrides	p. 76
Carbides	p. 77
SiC	p. 77
Other carbides	p. 79
Boron and boron compounds	p. 79
Elemental boron	p. 79
B4C	p. 81
Other boron compounds	p. 82
Other forms of complex boron compounds	p. 83
Phosphates	p. 83
Simple phosphates: A1PO4	p. 83
Complex phosphates: KTP	p. 84
Lithium iron phosphate: LiFePO4	p. 84
Application to Crystalline Metals and Alloys	p. 90
Elemental metals and alloys	p. 90
Elemental metals	p. 90
Fe borides	p. 91
Fe nitrides	p. 92
Yttrium iron garnet	p. 94
Permanent hard magnets	p. 95
Application to R2Fe14B crystals	p. 96
Further applications to Nd2Fe14B	p. 97
Application to Re2Fe17 and related phases	p. 100
High Tc superconductors	p. 102
YBCO superconductor	p. 102
Other oxide superconductors	p. 104
Non-oxide superconductors	p. 106
Other recent studies on metals and alloys	p. 107
Mo-Si-B alloys	p. 108
MAX phases	p. 109
Application to Complex Crystals	p. 114
Carbon-related systems	p. 114
Bucky-ball (C60) and alkali-doped C60 crystals	p. 114
Negative curvature graphitic carbon structures	p. 118
Graphene, graphite, and carbon nanotubes	p. 120
Graphene and graphite	p. 120
Carbon nanotubes	p. 121
Polymeric crystals	p. 125
Organic crystals	p. 128
Organic superconductors	p. 128
Fe-TCNE	p. 131
Herapathite crystal	p. 133
Bioceramic crystals	p. 136
Calcium apatite crystals	p. 136
¿- and ß-tricalcium phosphate	p. 137
Application to Non-Crystalline Solids and Liquids	p. 142
Amorphous Si and a-SiO2	p. 142
Amorphous Si and hydrogenated a-Si	p. 142
Amorphous SiO2 and a-SiOx glasses	p. 143
Other glassy systems	p. 146
Metallic glasses	p. 147
CuxZr1-x metallic glass	p. 147
Other metallic glasses	p. 148
Transport properties in metallic glasses	p. 150
Recent efforts on metallic glasses	p. 152
Intergranular glassy films	p. 154
The basal model	p. 154
The prismatic model	p. 157
Prismatic-basal model (Yoshiya model)	p. 160
Model of bulk water	p. 162
Models for molten salts: NaCl and KC1	p. 165
Models for concrete	p. 168
Application to Impurities, Defects, and Surfaces	p. 171
Isolated vacancies and substitutional impurities	p. 171
Isolated vacancies	p. 171
Single impurities or dopants	p. 173
Vacancies and impurities in MgAl2O4 (spinel)	p. 177
Strategy	p. 177
Effect of inversion	p. 179
Effect of isolated vacancies	p. 179
Effect of Fe substitution	p. 181
Impurity vacancy complexes	p. 182
Grain boundary models	p. 185
Grain boundaries in ¿-Al2O3	p. 185
Passive defects	p. 187
Grain boundary in SrTiO3	p. 189
Surfaces	p. 190
Interfaces	p. 194
Application to Biomolecular Systems	p. 197
Vitamin B12 cobalamins	p. 197
b-DNA models	p. 203
Collagen models	p. 206
Other biomolecular systems	p. 211
Application to Core Level Spectroscopy	p. 213
Basic principles of the supercell OLCAO method	p. 213
Select examples	p. 217
Simple crystals	p. 217
Complex crystals	p. 220
Y-K edge in different local environments	p. 223
Boron and boron-rich compounds	p. 224
Substitutional defects in crystals	p. 226
Biomolecular systems	p. 228
Application to grain boundaries and surfaces	p. 229
Application to intergranular glassy films	p. 231
Statistical description of O-K edges in bulk water	p. 233
Spectral imaging	p. 233
Introduction	p. 233
Procedures for SI	p. 234
Application to a Si defect model	p. 235
Further development of the supercell OLCAO method	p. 237
Enhancement and Extension of the OLCAO Method	p. 241
Versatility	p. 241
The OLCAO basis set	p. 241
The OLCAO potential and charge density representation	p. 243
Relativistic OLCAO	p. 244
Exchange-correlation functionals	p. 245
Magnetism and non-collinear spin polarization	p. 246
Configuration interaction	p. 246
Hamaker constants and long-range van der Waals-London interaction	p. 248
Efficiency	p. 250
The memory hierarchy	p. 250
Modularization	p. 251
Parallelization	p. 252
Ease of use	p. 255
User interface and control	p. 256
Interaction with third party software	p. 257
Data visualization	p. 258
Appendices
Database for Atomic Basis Functions	p. 260
Database for Initial Atomic Potential Functions	p. 265
Current Implementation of the OLCAO Suite	p. 270
Introduction	p. 270
Input generation	p. 271
Program execution	p. 282
Results analysis	p. 295
Examples of Computational Statistics	p. 297
Index	p. 301
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