Computational Chemistry of Solid State Materials

A Guide for Materials Scientists, Chemists, Physicists and others

Dronskowski, Richard

1. Edition November 2005
VI, 294 Pages, Hardcover
300 Pictures
Practical Approach Book

ISBN: 978-3-527-31410-2

Wiley-VCH, Weinheim

Short Description

The first book to present both classical and quantum-chemical approaches is written in a readily comprehensible and implemental style. It includes numerous practical examples of varying difficulty, with mathematical equations reduced to only those important for experimentalists.

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Further versions

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:
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

"...an 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."
J. AM. CHEM. SOC.

Richard Dronskowski studied chemistry and physics at Münster 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 Kekulé 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.

R. Dronskowski, Institute of Inorganic Chemistry at RWTH Aachen, Aachen, Germany