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Describing solid state materials with computational and theoretical models is now an important tool for solid state chemists, making it possible to gain an insight into electronic and magnetic structure, as well as chemical bonding. In addition, chemists are now able to make a prediction about materials that are yet to be synthesized, such that a systematic and successful synthesis of new materials with specific properties and attributes is possible.
This is the first book to present both classical practical approaches as well as practical quantum-chemical approaches, incorporating the many new methods developed over the last few years. Written especially for "non"-theoretical readers in a very comprehensible and readily 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 that which is important for experimentalists. Backed by many extensive tables containing detailed data for direct use in the calculations, this is the ideal companion for theoretical and solid state chemists, physicochemists, crystallographers and materials scientists, wishing to improve their work in solid state research by using computational methods.
Sommario
From the Contents:CLASSICAL APPROACHESIonic Radii ConceptsElectrostaticsPauling´s RulesVolume IncrementsThe Bond-Valence MethodSymmetry PrinciplesQUANTUM-CHEMICAL APPROACHESSchrödinger´s EquationBasis Sets for MoleculesThree Myths of Chemical BondingBloch´s TheoremReciprocal Space and the k Quantum NumberBand StructureDensity-of-States and Basic Electron PartitioningExchange and CorrelationElectron LocalizationHow to deal with Exchange and CorrelationDFTBeyond DFTAbsolute Electronegativity and HardnessPotentials and Basic Sets in SolidsStructure OptimizationMolecular DynamicsPractical AspectsComputer ImplementationsTHE THEORETICAL MACHINERY AT WORKStructure and EnergeticsStructural Alternatives: Transition-Metal NitridesStructure and Physical Properties: Cerium PnictidesStructures by Peiersl Distortions: TelluriumItinerant Magnetism: The Transition-MetalsItinerant Magnetism: Transition Metal CompoundsAtomic Dynamics in Fe:AlN NanocompositesStructural versus Electronic Distortions: MnAlChallenging Theory:Mercury Carbodiimide and CyanamideQuasi-Binary OxynitridesInto the Valid: The Sn/Zn SystemPredicting Oxynitrides: VON and High-Pressure PhasesPredicting Magnetic Cyanamides and CarbodiimidesPredicting Magnetic NitridesEPILOGUEInto the Void: The Sn/Zn System
Info autore
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.
Riassunto
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.
Relazione
"...ein hervorragendes Handbuch für Studierende und Forscher, die sich mit Rechenmethoden für Festkörperuntersuchungen beschäftigen. Das Buch ist systematisch geordnet und bietet in verständlicher Weise Einblicke in die erläuterten Techniken...Zu alledem kommt dieses Buch genau zur rechten Zeit, denn da Rechenmethoden immer leichter zugänglich werden, bedarf es einer gründlichen Erläuterung von Stärken und Schwächen der vielfältigen in Gebrauch befindlichen Modelle." Angewandte Chemie
