{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/25556"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/25556","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"Correlated Hartree-Fock band structures for transition metals","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.","abstract_html":"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.","abstract_has_math":false,"creators":["Geller, Clint Bruce"],"institution":null,"degree_name":"Ph.D.","degree_level":"Dissertation","degree_discipline":"Physics","degree_department":null,"school":null,"contributors":["Kunz, A.B."],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2011,"date_issued":"2011-06-28T18:22:22Z","date_published":"2011-06-28T18:22:22Z","updated_at":"2026-07-22T22:25:24Z","subjects":["Hartree-Fock","correlated Hartree-Fock band structures","transition metals","method of local orbitals","nonlocal exchange"],"languages":["en"],"rights":["1979 Clint Bruce Geller"],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier","label":"Identifier","values":["397388"],"render_values":[{"text":"397388","href":null,"code":true}]}]},"links":{"outbound_url":"http://hdl.handle.net/2142/25556","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Kunz, A.B."]},{"key":"dc:creator","label":"Author","values":["Geller, Clint Bruce"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2011-06-28T18:22:22Z","10000-01-01","1979"]},{"key":"dc:type","label":"Dc Type","values":["Dissertation / Thesis","text"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Physics"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Dissertation"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Ph.D."]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Hartree-Fock","correlated Hartree-Fock band structures","transition metals","method of local orbitals","nonlocal exchange"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["en"]},{"key":"dc:rights","label":"Dc Rights","values":["1979 Clint Bruce Geller"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["397388","http://hdl.handle.net/2142/25556"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["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"]},{"key":"dc:title","label":"Title","values":["Correlated Hartree-Fock band structures for transition metals"]}]}],"canonical_facts":{"dc:contributor":["Kunz, A.B."],"dc:creator":["Geller, Clint Bruce"],"dc:date":["2011-06-28T18:22:22Z","10000-01-01","1979"],"dc:description":["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"],"dc:identifier":["397388","http://hdl.handle.net/2142/25556"],"dc:language":["en"],"dc:rights":["1979 Clint Bruce Geller"],"dc:subject":["Hartree-Fock","correlated Hartree-Fock band structures","transition metals","method of local orbitals","nonlocal exchange"],"dc:title":["Correlated Hartree-Fock band structures for transition metals"],"dc:type":["Dissertation / Thesis","text"],"thesis:degree_discipline":["Physics"],"thesis:degree_level":["Dissertation"],"thesis:degree_name":["Ph.D."]},"updated_at":"2026-07-22T22:25:24Z"}