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Theoretical Studies Of Structural And Electronic Properties In Transition Metal Oxides, Tsezar F. Seman Jan 2013

Theoretical Studies Of Structural And Electronic Properties In Transition Metal Oxides, Tsezar F. Seman

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The following studies are presented: theory of K-edge resonant inelastic x-ray scattering and its application for La0.5Sr1.5MnO4, effects of rare earth ion size on the stability of the coherent Jahn-Teller distortions in undoped perovskite manganites, and symmetry-mode-based classical and quantum mechanical formalism of lattice dynamics.

The formula based on tight-binding approach for the calculation of K-edge resonant inelastic x-ray scattering (RIXS) spectrum for transition metal oxides is presented first, by extending the previous existing result to include explicit momentum dependence and a basis with multiple core-hole sites. This formula is applied to layered charge, …