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Large-Scale Atomistic Simulations Of Complex And Functional Properties Of Ferroic Materials, Raymond Thomas Walter

Graduate Theses and Dissertations

Ferroelectric (FE) nanostructures have attracted considerable attention as our abilities improve to synthesize them and to predict their properties by theoretical means. Depolarizing field effects at interfaces of FE heterostructures are particularly notable for causing topological defects such as FE vortices and negative dielectric responses in superlattices. In this thesis, I employ two large-scale atomistic techniques, the first-principles-based effective Hamiltonian (HEff) method and the linear-scaling three-dimensional fragment (LS3DF) method. I use these methods to explore optical rotation in FE vortices, electro-optic effects in FE vortices and skyrmions, and voltage amplification via negative capacitance in ferroelectric-paraelectric superlattices. We employ HEff in …