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Author Papaconstantopoulos, D. A., author.

Title Band structure of cubic hydrides / Dimitrios A. Papaconstantopoulos
Published Cham : Springer, 2022


Description 1 online resource (1 volume) : illustrations (black and white, and colour)
Contents Introduction (theory and computational details) -- Alkali metal mono-hydrides -- Alkaline earth metal mono-hydrides -- 3d Transition-metal mono-hydrides -- 4d Transition-metal mono-hydrides -- 5d Transition-metal mono-hydrides -- Free-electron-like metal mono-hydrides -- C-Si-Ge-Sn mono-hydrides -- Pnictogen mono-hydrides -- Chalcogen mono-hydrides -- Halogen mono-hydrides -- Noble gas mono-hydrides -- Lanthanide mono-hydrides -- Actinide mono-hydrides
Summary 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 readers 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
Bibliography Includes bibliographical references and index
Notes Print version record
Subject Electronic structure.
Electronic structure
Form Electronic book
ISBN 9783031068782