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Kunz, A.B. Geller, Clint Bruce 2011-06-28T18:22:22Z 2011-06-28T18:22:22Z 10000-01-01 1979 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. Submitted by Carolyn Mead (cmead2@illinois.edu) on 2011-06-28T18:22:22Z No. of bitstreams: 1 1979_geller.pdf: 5134197 bytes, checksum: c1df7e8491afc42228a8ac980449acab (MD5) Made available in DSpace on 2011-06-28T18:22:22Z (GMT). No. of bitstreams: 1 1979_geller.pdf: 5134197 bytes, checksum: c1df7e8491afc42228a8ac980449acab (MD5) Previous issue date: 1979 Item marked as restricted to the 'UIUC Users [automated]' Group (id=2) by Carolyn Mead (cmead2@illinois.edu) on 2011-06-28T18:22:22Z Item is restricted indefinitely. Restriction data tranferred 2014-07-01T11:32:27-05:00 Original Data Group with Access UIUC Users [automated] Release Date: none Reason: Thesis Thesis U of I Only 397388 http://hdl.handle.net/2142/25556 en 1979 Clint Bruce Geller Hartree-Fock correlated Hartree-Fock band structures transition metals method of local orbitals nonlocal exchange Correlated Hartree-Fock band structures for transition metals Dissertation / Thesis text Physics Physics University of Illinois at Urbana-Champaign Dissertation Ph.D.