CiNii 図書 - Computational chemistry of solid state materials : a guide for materials scientists, chemists, physicists and others

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 Paulings Rules Volume Increments The Bond-Valence Method Symmetry Principles QUANTUM-CHEMICAL APPROACHES Schroedingers Equation Basis Sets for Molecules Three Myths of Chemical Bonding Blochs 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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Computational chemistry of solid state materials : a guide for materials scientists, chemists, physicists and others

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