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

by Dronskowski, Richard; Hoffmann, Roald

• ISBN13: 9783527314102
• ISBN10: 3527314105
• Edition: 1st
• Format: Hardcover
• Copyright: 2006-01-13
• Publisher: Wiley-VCH

Summary

"Backed by many extensive tables containing detailed data for direct use in the calculations, this is the idea companion for theoretical and solid state chemists, materials scientists and physicists, wishing to improve their work in solid state research by using computational methods."--BOOK JACKET.

Author Biography

<b>Richard Dronskowski</b> studied chemistry and physics at M? University and gained his PhD from the Max Planck Institute for Solid State Research in Stuttgart. After one year as a Visiting Scientist at Cornell University and completing his lecturing qualification in 1995, he took up the chair of Inorganic and Analytical Chemistry at RWTH Aachen University in 1997, as head of its Institute of Inorganic Chemistry. He has won the Kekule and Liebig scholarships, the Otto Hahn medal awarded by the Max Planck Society, and the Chemistry Lecturer prize. In 2004, he became Visiting Professor at the Center of Interdisciplinary Research at Tohoku University, Sendai. Professor Dronskowski's research interests originate in the area of "theorimental" solid state chemistry, in particular the design, synthesis and structural as well as quantum-chemical characterization of low-valent, metastable, nitrogen-based, intermetallic and magnetic compounds.<br> <br>

Table of Contents

Foreword	1	(2)
Preface	3	(4)
Classical Approaches	7	(38)
Ionic Radii and Related Concepts	8	(12)
Electrostatics	20	(7)
Pauling's Rules	27	(3)
Volume Increments	30	(5)
The Bond-valence Method	35	(7)
Symmetry Principles	42	(3)
Quantum-chemical Approaches	45	(120)
Schrodinger's Equation	46	(8)
Basis Sets for Molecules	54	(3)
Three Myths of Chemical Bonding	57	(4)
Bloch's Theorem	61	(3)
Reciprocal Space and the k Quantum Number	64	(4)
Band Structures	68	(13)
One-dimensional Systems	68	(7)
Structural Distortions	75	(2)
Higher Dimensions	77	(4)
Density-of-states and Basic Electron Partitioning	81	(5)
Energy-resolved Electron and Energy Partitioning	86	(9)
Exchange and Correlation	95	(6)
Electron Localization	101	(4)
How to Deal with Exchange and Correlation	105	(12)
Ignoring it or Pretending to do so	106	(5)
The Hartree Approximation	111	(1)
The Hartree-Fock Approximation	112	(5)
Density-functional Theory	117	(7)
Exchange-Correlation Functionals	121	(3)
Beyond Density-functional Theory	124	(4)
Absolute Electronegativity and Hardness	128	(7)
Potentials and Basis Sets in Solids	135	(15)
Empirical Tight-binding and Nonempirical Relatives	137	(2)
Pseudopotentials	139	(4)
Cellular (Augmentation) Methods	143	(2)
Linear Methods	145	(2)
Modern Developments	147	(3)
Structure Optimization	150	(1)
Molecular Dynamics	151	(4)
Practical Aspects	155	(5)
Structural Models	156	(2)
Energy, Enthalpy, Entropy and Gibbs Energy	158	(2)
Computer Implementations	160	(5)
The Theoretical Machinery at Work	165	(100)
Structure and Energetics: Calcium Oxide	166	(7)
Structural Alternatives: Transition-metal Nitrides	173	(7)
Structure and Physical Properties: Cerium Pnictides	180	(5)
Structures by Peierls Distortions: Tellurium	185	(7)
Itinerant Magnetism: The Transition Metals	192	(10)
Itinerant Magnetism: Transition-metal Compounds	202	(9)
Atomic Dynamics in Fe:AIN Nanocomposites	211	(7)
Structural versus Electronic Distortions: MnAl	218	(7)
Challenging Theory: Mercury Carbodiimide and Cyanamide	225	(7)
Quasi-binary Oxynitrides: TaON and CoO1-xNx	232	(8)
Into the Void: The Sn/Zn System	240	(5)
Predicting Oxynitrides: High-pressure Phases and VON	245	(5)
Predicting Magnetic Cyanamides and Carbodiimides	250	(8)
Predicting Ternary Magnetic Nitrides	258	(7)
Epilogue	265	(3)
Bibliography	268	(13)
Index	281	(12)
Acknowledgments	293