Kurzbeschreibung Anhand der wichtigsten mathematischen Gleichungen werden anschaulich sowohl klassische als auch quantenmechanische Ansätze zur theoretischen Berechnung von Festkörpern erklärt. Mit vielen praktischen Beispielen ist dieses Buch ein unerlässliches Hilfsmittel für jeden Anwender.
Aus dem Inhalt 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
