This handbook presents electronic structure data and tabulations of Slater-Koster parameters for the whole periodic table. This second edition presents data sets for all elements up to Z = 112, Copernicium, whereas the first edition contained only 53 elements.

In this new edition, results are given for the equation of state of the elements together with the parameters of a Birch fit, so that the reader can regenerate the results and derive additional information, such as Pressure-Volume relations and variation of Bulk Modulus with Pressure. For each element, in addition to the equation of state, the energy bands, densities of states, and a set of tight-binding parameters is provided.

For a majority of elements, the tight-binding parameters are presented for both a two- and three-center approximation. For the hcp structure, new three-center tight-binding results are given. Other new material in this edition include: energy bands and densities of states of all rare-earth metals, a discussion of the McMillan-Gaspari-Gyorffy theories, and a tabulation of the electron-ion interaction matrix elements. The evaluation of the Stoner criterion for ferromagnetism is examined and results are tabulated. This edition also contains two new appendices discussing the effects of spin-orbit interaction and a modified version of Harrison's tight-binding theory for metals which puts the theory on a quantitative basis.

Auteur

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 Ph.D. in theoretical solid state physics from the University of London, England, in 1967. He was director of the Center for Computational Materials Science in the Materials and Technology Division of the Naval Research Laboratory from 1992 to 2004.

His areas of expertise are in computational solid state physics and include band structure calculations, theory of superconductivity, and theory of alloys. He has authored 257 journal papers and two books and has given more than 300 presentations at professional meetings. He has won four Alan Berman Research Publication awards and the 1990 Sigma Xi Pure Science Award at NRL. He has been a Fellow of the American Physical Society since 1980. He has over 10,000 citations in the scientific literature. In August 2000 he was awarded the Navy Meritorious Civilian Service Award. In August 2004 he was appointed as professor of materials science at George Mason University. In January 2006 he was elected Chair of the Department of Computational and Data Sciences.

Contenu

Introduction.- Hydrogen and The Alkali Metals.- The Alkali Earth Metals.- The 3d Transition Metals.- The 4d Transition Metals.- The 5d Transition Metals.- Free-Electron-Like Metals of Groups III and IV.- The Diamond Structure.- Group 15 Elements: Pnictogens.- Group 16 Elements: Chalcogens.- Group 17 Elements: Halogens.- The Noble Gases.- Lanthanides.- Actinides.- Transactinides.- AI: Spin-Orbit Coupling.- AII: Modifications and Extensions to Harrison's Theory.- AIII: Alternative Structures.- AIV: Computer Programs.