This handbook consists of tabulations of the Slater-Koster parameters of 53 elements in the periodic table, including metals, semiconductors, and insulators. These parameters are derived by fitting to first principles self-consistent and scalar-relativistic band structure calculations using in all cases (except for Si, Ge, and Sn) the augmented plane-wave method. For the cubic materials four different sets of parameters are presented in this work, corresponding to the following representations: (1) three-center nonorthogonal, (2) three-center orthogonal, (3) two-center nonorthogonal, and (4) two-center orthogonal. For the hexagonal materials only two-center parameters are given.
For each element, figures showing the energy bands and densities of states resulting from the nonorthogonal three-center and two-center calculations for the cubic and hexagonal materials, respectively, are also included. For the 3d and 4d transition metals we present addition tabulations for cubic structures other than the usual ones.
Introduction.- The formalism.- The two-center approximation.- Nonorthogonal Hamiltonian.- Computational details.- Description of the first-principles calculations.- Accuracy of the calculations.- Wavefunctions.- Scaling laws.- Calculation of the densities of states.- Systematics.- Uses of this handbook.- Description of tables.- References.- The alkali metals.- The alkaline earths.- The 3d transition metals.- The 4 d transition metals.- The 5 d transition metals.- Free-electron-like metals of groups III and IV.- The diamond structure.- The noble gases.- Actinium and thorium.- Appendixes.- Alternate structures.- Computer programs.- Atomic number index.
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 4500 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.
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