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- W1680886511 abstract "OF THE DISSERTATION Interplay of Strain, Polarization and Magnetic Ordering in Complex Oxides from First Principles by Carl-Johan Eklund Dissertation Director: Prof. Karin M. Rabe We study mechanisms of structural and magnetic phase transitions in crystalline oxides from first principles. The focus is on epitaxial stabilization in perovskites and on magnetoelastic coupling and frustration in spinels. These materials and phenomena are of great interest for basic science and have important roles to play in the design and discovery of new functional materials. The effects of epitaxial strain on the structure of the perovskite oxide CaTiO3 are investigated. Particular attention is paid to the stabilization of a ferroelectric phase related to the polar instability found in previous first-principles studies of calcium titanate in the ideal cubic perovskite structure. At 1.5% strain, we find an epitaxial orientation transition between the ab-ePbnm phase, favoured for compressive strains, and the c-ePbnm phase. For larger tensile strains, a polar instability, which was hidden in the equilibrium bulk structure, develops in the cePbnm phase and an epitaxial-strain-induced ferroelectric phase is obtained with" @default.
- W1680886511 created "2016-06-24" @default.
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- W1680886511 date "2010-01-01" @default.
- W1680886511 modified "2023-09-26" @default.
- W1680886511 title "INTERPLAY OF STRAIN, POLARIZATION AND MAGNETIC ORDERING IN COMPLEX OXIDES FROM FIRST PRINCIPLES" @default.
- W1680886511 cites W2073573363 @default.
- W1680886511 doi "https://doi.org/10.7282/t3gh9j2j" @default.
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