04744nam 2200625Ia 450 991014430060332120170816124856.01-281-31171-597866113117113-527-61227-03-527-61229-7(CKB)1000000000376373(EBL)481650(OCoLC)609855383(SSID)ssj0000292316(PQKBManifestationID)11247608(PQKBTitleCode)TC0000292316(PQKBWorkID)10269481(PQKB)10328442(MiAaPQ)EBC481650(PPN)140478086(EXLCZ)99100000000037637320050620d2005 uy 0engur|n|---|||||txtccrComputational chemistry of solid state materials[electronic resource] a guide for materials scientists, chemists, physicists and others /Richard DronskowskiWeinheim [Germany] Wiley-VCHc20051 online resource (302 p.)Description based upon print version of record.3-527-31410-5 Includes bibliographical references (p. 268-280) and index.Computational Chemistry of Solid State Materials; Contents; Foreword Materials: the Bridge Between Chemistry and Physics; Preface; 1 Classical Approaches; 1.1 Ionic Radii and Related Concepts; 1.2 Electrostatics; 1.3 Pauling's Rules; 1.4 Volume Increments; 1.5 The Bond-valence Method; 1.6 Symmetry Principles; 2 Quantum-chemical Approaches; 2.1 Schrödinger's Equation; 2.2 Basis Sets for Molecules; 2.3 Three Myths of Chemical Bonding; 2.4 Bloch's Theorem; 2.5 Reciprocal Space and the k Quantum Number; 2.6 Band Structures; 2.6.1 One-dimensional Systems; 2.6.2 Structural Distortions2.6.3 Higher Dimensions2.7 Density-of-states and Basic Electron Partitioning; 2.8 Energy-resolved Electron and Energy Partitioning; 2.9 Exchange and Correlation; 2.10 Electron Localization; 2.11 How to Deal with Exchange and Correlation; 2.11.1 Ignoring it or Pretending to do so; 2.11.2 The Hartree Approximation; 2.11.3 The Hartree-Fock Approximation; 2.12 Density-functional Theory; 2.12.1 Exchange-Correlation Functionals; 2.13 Beyond Density-functional Theory; 2.14 Absolute Electronegativity and Hardness; 2.15 Potentials and Basis Sets in Solids2.15.1 Empirical Tight-binding and Nonempirical Relatives2.15.2 Pseudopotentials; 2.15.3 Cellular (Augmentation) Methods; 2.15.4 Linear Methods; 2.15.5 Modern Developments; 2.16 Structure Optimization; 2.17 Molecular Dynamics; 2.18 Practical Aspects; 2.18.1 Structural Models; 2.18.2 Energy, Enthalpy, Entropy and Gibbs Energy; 2.19 Computer Implementations; 3 The Theoretical Machinery at Work; 3.1 Structure and Energetics: Calcium Oxide; 3.2 Structural Alternatives: Transition-metal Nitrides; 3.3 Structure and Physical Properties: Cerium Pnictides3.4 Structures by Peierls Distortions: Tellurium3.5 Itinerant Magnetism: The Transition Metals; 3.6 Itinerant Magnetism: Transition-metal Compounds; 3.7 Atomic Dynamics in Fe:AlN Nanocomposites; 3.8 Structural versus Electronic Distortions: MnAl; 3.9 Challenging Theory: Mercury Carbodiimide and Cyanamide; 3.10 Quasi-binary Oxynitrides: TaON and CoO(1-x)N(x); 3.11 Into the Void: The Sn/Zn System; 3.12 Predicting Oxynitrides: High-pressure Phases and VON; 3.13 Predicting Magnetic Cyanamides and Carbodiimides; 3.14 Predicting Ternary Magnetic Nitrides; 4 Epilogue; Bibliography; IndexAcknowledgmentsThis 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 coSolid state chemistryMaterialsSolid state chemistryMathematical modelsSolid state chemistry.Materials.Solid state chemistryMathematical models.541.0421Dronskowski Richard958189MiAaPQMiAaPQMiAaPQBOOK9910144300603321Computational chemistry of solid state materials2170865UNINA