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.
Richard Dronskowski 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.
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.