{"id":{"repo_id":"umkc","oai_identifier":"oai:mospace.umsystem.edu:10355/60659"},"canonical_url":"https://search.dev.ndltd.org/etd/umkc/oai:mospace.umsystem.edu:10355/60659","repository":{"repo_id":"umkc","name":"University of Missouri - Kansas City","base_url":"https://mospace.umsystem.edu/oai/request"},"display":{"title":"Electronic Structure in the Organic-based Magnet [Feᴵᴵ(TCNE)(NCMe)₂][FeᴵᴵᴵCl₄] using the Orthogonalized Linear Combination of Atomic Orbitals Method with Hubbard U","abstract":"The Hubbard U parameter is applied to the organic-based magnet [Feᴵᴵ(TCNE)(NCMe)₂][FeᴵᴵᴵCl₄] using the Orthogonalized Linear Combination of Atomic Orbitals (OCLAO) methods. The Local Spin Density Approximation (LSDA) method plus the Hubbard U parameter is used to account for on-site atomic Coulombic repulsion and exchange correlation interactions for the d orbitals of the FeII atoms. Applying the Hubbard U parameter results in an increased band gap and clear spin splitting.","abstract_html":"The Hubbard U parameter is applied to the organic-based magnet [Feᴵᴵ(TCNE)(NCMe)₂][FeᴵᴵᴵCl₄] using the Orthogonalized Linear Combination of Atomic Orbitals (OCLAO) methods. The Local Spin Density Approximation (LSDA) method plus the Hubbard U parameter is used to account for on-site atomic Coulombic repulsion and exchange correlation interactions for the d orbitals of the FeII atoms. Applying the Hubbard U parameter results in an increased band gap and clear spin splitting.","abstract_has_math":false,"creators":["Grafton, Steven Chase"],"institution":"University of Missouri--Kansas City","degree_name":"M.S.","degree_level":"Masters","degree_discipline":"Physics (UMKC)","degree_department":null,"school":null,"contributors":[],"advisors":["Rulis, Paul Michael, 1976-"],"committee_chairs":[],"committee_members":[],"year":2017,"date_issued":"2017","date_published":"2017","updated_at":"2026-07-24T05:19:15Z","subjects":[],"languages":["en_US"],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"https://hdl.handle.net/10355/60659","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.advisor","label":"Advisor","values":["Rulis, Paul Michael, 1976-"]},{"key":"dc:creator","label":"Author","values":["Grafton, Steven Chase"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.accessioned","label":"Dc Date Accessioned","values":["2017-06-19T17:36:24Z"]},{"key":"dc:date.available","label":"Dc Date Available","values":["2017-06-19T17:36:24Z"]},{"key":"dc:date.issued","label":"Date","values":["2017"]},{"key":"dc:publisher","label":"Institution","values":["University of Missouri--Kansas City"]},{"key":"dc:type","label":"Dc Type","values":["Thesis"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Physics (UMKC)"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Masters"]},{"key":"thesis:degree_name","label":"Degree Name","values":["M.S."]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["University of Missouri--Kansas City"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language.iso","label":"Language (ISO)","values":["en_US"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier.uri","label":"Identifier URI","values":["https://hdl.handle.net/10355/60659"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["Title from PDF of title page viewed June 22, 2017","Thesis advisor: Paul Rulis","Vita","Includes bibliographical references (pages 63-64)","Thesis (M.S.)--Department of Physics and Astronomy. University of Missouri--Kansas City, 2017"]},{"key":"dc:description.abstract","label":"Abstract","values":["The Hubbard U parameter is applied to the organic-based magnet [Feᴵᴵ(TCNE)(NCMe)₂][FeᴵᴵᴵCl₄] using the Orthogonalized Linear Combination of Atomic Orbitals (OCLAO) methods. The Local Spin Density Approximation (LSDA) method plus the Hubbard U parameter is used to account for on-site atomic Coulombic repulsion and exchange correlation interactions for the d orbitals of the FeII atoms. Applying the Hubbard U parameter results in an increased band gap and clear spin splitting."]},{"key":"dc:title","label":"Title","values":["Electronic Structure in the Organic-based Magnet [Feᴵᴵ(TCNE)(NCMe)₂][FeᴵᴵᴵCl₄] using the Orthogonalized Linear Combination of Atomic Orbitals Method with Hubbard U"]}]}],"canonical_facts":{"dc:contributor.advisor":["Rulis, Paul Michael, 1976-"],"dc:creator":["Grafton, Steven Chase"],"dc:date.accessioned":["2017-06-19T17:36:24Z"],"dc:date.available":["2017-06-19T17:36:24Z"],"dc:date.issued":["2017"],"dc:description":["Title from PDF of title page viewed June 22, 2017","Thesis advisor: Paul Rulis","Vita","Includes bibliographical references (pages 63-64)","Thesis (M.S.)--Department of Physics and Astronomy. University of Missouri--Kansas City, 2017"],"dc:description.abstract":["The Hubbard U parameter is applied to the organic-based magnet [Feᴵᴵ(TCNE)(NCMe)₂][FeᴵᴵᴵCl₄] using the Orthogonalized Linear Combination of Atomic Orbitals (OCLAO) methods. The Local Spin Density Approximation (LSDA) method plus the Hubbard U parameter is used to account for on-site atomic Coulombic repulsion and exchange correlation interactions for the d orbitals of the FeII atoms. Applying the Hubbard U parameter results in an increased band gap and clear spin splitting."],"dc:identifier.uri":["https://hdl.handle.net/10355/60659"],"dc:language.iso":["en_US"],"dc:publisher":["University of Missouri--Kansas City"],"dc:title":["Electronic Structure in the Organic-based Magnet [Feᴵᴵ(TCNE)(NCMe)₂][FeᴵᴵᴵCl₄] using the Orthogonalized Linear Combination of Atomic Orbitals Method with Hubbard U"],"dc:type":["Thesis"],"thesis:degree_discipline":["Physics (UMKC)"],"thesis:degree_level":["Masters"],"thesis:degree_name":["M.S."],"thesis:institution_name":["University of Missouri--Kansas City"]},"updated_at":"2026-07-24T05:19:15Z"}