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Computational Chemistry of Solid State Materials. A Guide for Materials Scientists, Chemists, Physicists and others. Edition No. 1

  • ID: 2183091
  • Book
  • December 2005
  • 300 Pages
  • John Wiley and Sons Ltd
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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.
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From the Contents:
CLASSICAL APPROACHES
Ionic Radii Concepts
Electrostatics
Pauling´s Rules
Volume Increments
The Bond-Valence Method
Symmetry Principles
QUANTUM-CHEMICAL APPROACHES
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
DFT
Beyond DFT
Absolute Electronegativity and Hardness
Potentials and Basic Sets in Solids
Structure Optimization
Molecular Dynamics
Practical Aspects
Computer Implementations
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
EPILOGUE
Into the Void: The Sn/Zn System
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Richard Dronskowski Institute of Inorganic and Analytical Chemistry at RWTH Aachen, Aachen, Germany.
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