Band Structure of Cubic Hydrides

ISBN-13: 9783031068775 / Angielski / Twarda / 2023 / 681 str.

Dimitrios A. Papaconstantopoulos

Opis

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.

Spis treści

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.

O autorze

Dimitrios A. Papaconstantopoulos was born in Athens, Greece, and graduated from the University of Athens with a B.S. degree in physics in 1961. He received a PhD in theoretical solid state physics from the University of London, England, in 1967. He was a professor of physics at George Mason University (GMU) from 1967 to 1977 and chair of the Physics Department from 1974 to 1977. He joined the  Naval Research Lab in 1977 and was the director of the Center for Computational Materials Science from 1992 to 2004. He returned to GMU in 2005 as chair of the Department of Computational and Data Sciences. He retired from GMU in 2016 and is currently Professor Emeritus.

His areas of expertise are in computational physics and include band structure calculations, theory of superconductivity, tight-binding formulations and theory of alloys. He has authored/co-authored 290 journal articles, three books and has given numerous presentations at professional meetings.  He has won four Alan Berman Research Publication awards and the 1990 Sigma Xi Pure Science Award.  He has been a Fellow of the American Physical Society since 1980 and his work has over 12,000 citations in the scientific literature. In August 2000 he was awarded the Navy Meritorious Civilian Service Award.