Correlated Hartree-Fock band structures for transition metals
Geller, Clint Bruce
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https://hdl.handle.net/2142/25556
Description
Title
Correlated Hartree-Fock band structures for transition metals
Author(s)
Geller, Clint Bruce
Issue Date
1979
Doctoral Committee Chair(s)
Kunz, A.B.
Department of Study
Physics
Discipline
Physics
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
Hartree-Fock
correlated Hartree-Fock band structures
transition metals
method of local orbitals
nonlocal exchange
Language
en
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.
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