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dc.contributor.advisorMoewes, Alexanderen_US
dc.creatorMcLeod, Johnen_US
dc.date.accessioned2013-08-29T12:00:12Z
dc.date.available2013-08-29T12:00:12Z
dc.date.created2013-08en_US
dc.date.issued2013-08-28en_US
dc.date.submittedAugust 2013en_US
dc.identifier.urihttp://hdl.handle.net/10388/ETD-2013-08-1141en_US
dc.description.abstractThe general application of soft X-ray spectroscopy in the study of the electronic structure of materials is discussed, with particular emphasis on broad band materials. Several materials are studied using both soft X-ray spectroscopy and density functional theory to provide experimental and theoretical electronic structures, respectively. In particular, bonding, cation hybridization, and band gaps for several binary oxides (the alkali oxides: BeO, MgO, CaO, SrO, BaO; the post-transition metal oxides: ZnO, CdO, HgO; and the period 5 oxides In2O3, SnO, SnO2, Sb2O3, Sb2O5, and TeO2) are studied. The technique of using the peaks in the second derivatives of an X-ray emission and an X-ray absorption spectrum to estimate the band gap of a material is critically analyzed, and a more accurate ``semi-empirical'' method that involves both measured spectra and theoretical calculations is proposed. The techniques used in the study of binary oxides are then applied to a more interesting (and industrially relevant) group of ternary oxides based on TiO2 (PbTiO3, Sn2TiO4, Bi2Ti4O11, Bi4Ti3O12, and ZnTiO3), and a general rule for the band gaps of these materials is suggested based on empirical data. This research may help direct efforts in synthesizing a hydrogen-producing photocatalyst with a band gap that can efficiently harness the bulk of the solar spectrum. Finally, several layered pnictide superconductors and related compounds (CaFe2As2, Co-, Ni- and Cu-doped BaFe2As2, LiFeAs, LiMnAs, CaCu1.7As2, SrCu2As2, SrCu2(As0.84Sb0.16)2, SrCu2Sb2, and BaCu2Sb2) are studied. The X-ray spectra provide rather strong evidence that these materials lack strong on-site Hubbard-like correlations, and that their electronic structures are almost entirely like those of a broad band metal. In particular, it is shown that the notion that the transition metals are all divalent is completely wrong for copper in a layered pnictide, and that at best in these systems the copper is monovalent.en_US
dc.language.isoengen_US
dc.subjectX-ray Emission Spectroscopyen_US
dc.subjectX-ray Absorption Spectroscopyen_US
dc.subjectMaterials Scienceen_US
dc.subjectBand gapen_US
dc.subjectElectronic Structureen_US
dc.subjectDensity Functional Theoryen_US
dc.titleX-ray Transitions in Broad Band Materialsen_US
thesis.degree.departmentPhysics and Engineering Physicsen_US
thesis.degree.disciplinePhysicsen_US
thesis.degree.grantorUniversity of Saskatchewanen_US
thesis.degree.levelDoctoralen_US
thesis.degree.nameDoctor of Philosophy (Ph.D.)en_US
dc.type.materialtexten_US
dc.type.genreThesisen_US
dc.contributor.committeeMemberTse, Johnen_US
dc.contributor.committeeMemberChang, Gap-Sooen_US
dc.contributor.committeeMemberGrosvenor, Andrewen_US
dc.contributor.committeeMemberSham, Tsun-Kongen_US


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