Browsing by Subject "Oxide heterostructures"
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Item First-principles studies of perovskite thin films and heterostructures(2015-08) Fredrickson, Kurt David; Demkov, Alexander A.; Chelikowsky, James R; Ekerdt, John G; Fiete, Gregory A; MacDonald, Allan HThe growth of oxides on semiconductors is of great interest for electronics applications; however, the effects of film growth, atomic adsorption, and strain can have fundamental effects on the properties of the oxides in question. In this dissertation, we use density functional theory to calculate the properties of SrTiO₃ and BaTiO₃, and discover the effects of the environment on the electronic and atomic properties of these systems. We examine the effects of H adsorption on the SrTiO₃ and BaTiO₃(001) surfaces, and discover the coverage-dependent onset and retreat of metallic surface states. We calculate the effect of Pt film growth on BaTiO₃, and study the effects on the polarization of BaTiO₃ for different Pt/BaTiO₃ interfaces. We study how strain and interfacial chemistry affect the ferroelectricity of BaTiO₃/Ge and BaTiO₃/SrTiO₃/Ge heterostructures. We also discuss the development of two-dimensional conducting states created in BaTiO₃/SrTiO₃ heterostructures.Item Functional oxide heterostructures on semiconductors(2013-08) Seo, Hosung; Demkov, Alexander A.Complex oxides exhibiting a wide variety of novel functional properties such as ferromagnetism and ferroelectricity have been extensively studied during the past decades. Recent advances in the field of oxide heteroepitaxy have made it possible to create and control hybrid oxide heterostructures with abrupt epitaxial interfaces. The oxide heteroepitaxy with the capability of controlling interface composition, strain, length scales, etc. has opened the totally new and exciting scientific avenue and has offered potential device applications to be explored. Epitaxial integration of functional oxides on semiconductor such as Si (001) and Ge(001) is of great interest, as it potentially leads to further technological development of these interesting oxide systems. In this dissertation, using density functional theory we explore physics and chemistry of novel oxide heterostructures and issues related to the integration of functional oxides on semiconductors. Oxide materials that are studied in this dissertation include polar LaAlO₃, high-k dielectric SrTiO₃, photocatalytic anatase TiO₂ and CoO, and strongly correlated magnetic oxide LaCoO₃.