Band Structure of Cubic Hydrides

Description

This book compiles detailed results of electronic structure calculations for most possible cubic monohydrides, dihydrides and selected trihydrides related to superconductivity, comprising elements with atomic numbers up to 103. Beginning with an introduction to the theory and details of the computational methods implemented, this handbook presents a collection of chapters containing results for different classes of cubic hydrides, featuring tables of three-centre and two-centre tight-binding parameterizations, diagrams of energy bands, and densities of states with angular momentum decomposition. Equilibrium lattice parameters and bulk moduli are also included, along with the electron-ion matrix element (Hopfield-McMillan parameter), Stoner criterion for ferromagnetism and values of Fermi velocities and plasmon energies. Each chapter features a brief text explaining the results presented with comparison to experimental values when available. A selection of the implemented computer codes is reproduced for the reader’s own use. This handbook is an ideal complement to any standard electronic structure text for students and researchers in materials science, condensed matter physics, and quantum chemistry. Preface Contents 1 Introduction 1.1 Introduction 1.2 The Augmented Plane Wave Method 1.3 The Tight-Binding Formalism 1.4 The Two-Center Approximation 1.5 Computational Details 1.5.1 The NaCl Structure 1.6 Nonorthogonal Hamiltonian 1.7 Total Energy—Birch Fit 1.8 NRL-Tight-Binding Method 1.9 The Gaspari-Gyorffy-McMillan Theory of Superconductivity 1.10 The Stoner Criterion 1.11 Description of the First-Principles Calculations 1.12 Accuracy of the Tight-Binding Calculations 1.13 Wavefunctions 1.14 Scaling Laws 1.15 Calculation of the Densities of States 1.16 Coherent Potential Approximation (CPA) 1.17 Systematics 1.18 Uses of This Handbook 1.19 Description of the Slater-Koster Tables References 2 Prototype Crystal Structures 2.1 Sodium Chloride (NaCl) 2.2 Cesium Chloride (CsCl) 2.3 Calcium Fluoride (CaF2) 3 Alkali Hydrides 3.1 Lithium Hydride (LiH) 3.2 Sodium Hydride (NaH) 3.3 Potassium Hydride (KH) 3.4 Rubidium Hydride (RbH) 3.5 Cesium Hydride (CsH) 3.6 Francium Hydride (FrH) References 4 Alkaline Earth Hydrides 4.1 Beryllium Hydride (BeH) 4.2 Magnesium Hydride (MgH) 4.3 Calcium Hydride (CaH) 4.4 Strontium Hydride (SrH) 4.5 Barium Hydride (BaH) 4.6 Radium Hydride (RaH) References 5 Rare Earth Hydrides 5.1 Scandium Hydride (ScH) 5.2 Yttrium Hydride (YH) 5.3 Lanthanum Hydride (LaH) References 6 3D Transition-Metal Hydrides 6.1 Titanium Hydride (TiH) 6.2 Vanadium Hydride (VH) 6.3 Chromium Hydride (CrH) 6.4 Manganese Hydride (MnH) 6.5 Iron Hydride (FeH) 6.6 Cobalt Hydride (CoH) 6.7 Nickel Hydride (NiH) 6.8 Copper Hydride (CuH) 6.9 Zinc Hydride (ZnH) References 7 4D Transition-Metal Hydrides 7.1 Zirconium Hydride (ZrH) 7.2 Niobium Hydride (NbH) 7.3 Molybdenum Hydride (MoH) 7.4 Technetium Hydride (TcH) 7.5 Ruthenium Hydride (RuH) 7.6 Rhodium Hydride (RhH) 7.7 Palladium Hydride (PdH) 7.8 Silver Hydride (AgH) 7.9 Cadmium Hydride (CdH) References 8 5d Transition-Metal Hydrides 8.1 Hafnium Hydride (HfH) 8.2 Tantalum Hydride (TaH) 8.3 Tungsten Hydride (WH) 8.4 Rhenium Hydride (ReH) 8.5 Osmium Hydride (OsH) 8.6 Iridium Hydride (IrH) 8.7 Platinum Hydride (PtH) 8.8 Gold Hydride (AuH) 8.9 Mercury Hydride (HgH) References 9 Group 13 Hydrides 9.1 Boron Hydride (BH) 9.2 Aluminum Hydride (AlH) 9.3 Gallium Hydride (GaH) 9.4 Indium Hydride (InH) 9.5 Thallium Hydride (TlH) Reference 10 Group 14 Hydrides 10.1 Carbon Hydride (CH) 10.2 Silicon Hydride (SiH) 10.3 Germanium Hydride (GeH) 10.4 Tin Hydride (SnH) 10.5 Lead Hydride (PbH) References 11 Group 15 Pnictogen Hydrides 11.1 Nitrogen Hydride (NH) 11.2 Phosphorus Hydride (PH) 11.3 Arsenic Hydride (AsH) 11.4 Antimony Hydride (SbH) 11.5 Bismouth Hydride (BiH) References 12 Group 16 Chalcogen Hydrides 12.1 Oxygen Hydride (OH) 12.2 Sulfur Hydride (SH) 12.3 Selenium Hydride (SeH) 12.4 Tellurium Hydride (TeH) 12.5 Polonium Hydride (PoH) References 13 Group 17 Hydrogen Halides 13.1 Fluorine Hydride (FlH) 13.2 Chlorine Hydride (ClH) 13.3 Bromine Hydride (BrH) 13.4 Iodine Hydride (IH) 13.5 Astatine Hydride (AtH) References 14 Group 18 Hydrides 14.1 Helium Hydride (HeH) 14.2 Neon Hydride (NeH) 14.3 Argon Hydride (ArH) 14.4 Krypton Hydride (KrH) 14.5 Xenon Hydride (XeH) 14.6 Radon Hydride (RnH) Reference 15 Lanthanide Hydrides 15.1 Cerium Hydride (CeH) 15.2 Praseodymium Hydride (PrH) 15.3 Neodymium Hydride (NdH) 15.4 Promethium Hydride (PmH) 15.5 Samarium Hydride (SmH) 15.6 Europium Hydride (EuH) 15.7 Gadolinium Hydride (GdH) 15.8 Terbium Hydride (TbH) 15.9 Dysprosium Hydride (DyH) 15.10 Holmium Hydride (HoH) 15.11 Erbium Hydride (ErH) 15.12 Thulium Hydride (TmH) 15.13 Ytterbium Hydride (YbH) 15.14 Lutetium Hydride (LuH) Reference 16 Actinide Hydrides 16.1 Actinium Hydride (AcH) 16.2 Thorium Hydride (ThH) 16.3 Protactinium Hydride (PaH) 16.4 Uranium Hydride (UH) 16.5 Neptunium Hydride (NpH) 16.6 Plutonium Hydride (PuH) 16.7 Americium Hydride (AmH) 16.8 Curium Hydride (CmH) 16.9 Berkelium Hydride (BkH) 16.10 Californium Hydride (CfH) 16.11 Einsteinium Hydride (EsH) 16.12 Fermium Hydride (FmH) 16.13 Mendelevium Hydride (MdH) 16.14 Nobelium Hydride (NoH) 16.15 Lawrencium Hydride (LrH) Reference Appendix A Computer Program to Generate Tight-Binding Eigenvalues for the NaCl Structure Appendix B Computer Program to Calculate Densities of States by the Tetrahedron Method Appendix C Computer Program Applying the Coherent Potential Approximation Index