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



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

Richard Dronskowski, Roald Hoffmann (Foreword by)

ISBN: 978-3-527-31410-2 January 2006 300 Pages


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.
From the Contents:
Ionic Radii Concepts
Pauling´s Rules
Volume Increments
The Bond-Valence Method
Symmetry Principles
Schrödinger´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
Beyond DFT
Absolute Electronegativity and Hardness
Potentials and Basic Sets in Solids
Structure Optimization
Molecular Dynamics
Practical Aspects
Computer Implementations
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
Into the Void: The Sn/Zn System
" excellent desktop reference source for students and researchers who use, or are looking to use, computational approaches to study the solid state. It is well organized, with just enough detail to provide insight into various techniques and applications...The monograph also comes at an appropriate time, for as computational methods become accessible to many different researchers, an understanding and assessment of the strengths and weaknesses of the various models is needed." Angewandte Chemie

"A unique strength of the book is that the author presents the various methods from the context of problem-solving, with a fairly neutral perspective of the relative merits of each method. The book is highly readable and accessible for nonexperts and, along with other texts as noted above, should greatly enhance the training of anyone in this field."