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Title:Correlated Hartree-Fock band structures for transition metals
Author(s):Geller, Clint Bruce
Doctoral Committee Chair(s):Kunz, A.B.
Department / Program:Physics
Discipline:Physics
Degree:Ph.D.
Genre:Dissertation
Subject(s):Hartree-Fock
correlated Hartree-Fock band structures
transition metals
method of local orbitals
nonlocal exchange
Abstract:The Method of Local Orbitals has been applied to the calculation of electronic properties of transition metal systems with good metallic behavior. Hartree-Fock energy band structures employing nonlocal exchange are reported for paramagnetic and ferromagnetic nickel, palladium, and palladium hydride, and an approximate correlation correction scheme is shown to yield encouraging results. The resulting nickel band structures are found to be in excellent agreement with recent optical experiments, while available information indicates our calculated energy bands for palladium to be somewhat too narrow. Our study of stoichiometric palladium hydride, for which no direct experimental comparisons exist, exhibits a strong dependence of the resulting electronic structure on the degree of charge transfer between palladium and hydrogen sites. We speculate that charge transfer is probably important in experimentally studied nonstoichiometric samples of palladium hydride and that the direction of transfer is toward the palladium sites.
Issue Date:1979
Genre:Dissertation / Thesis
Type:Text
Language:English
URI:http://hdl.handle.net/2142/25556
Rights Information:1979 Clint Bruce Geller
Date Available in IDEALS:2011-06-28
Identifier in Online Catalog:397388


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