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This dissertation by Elham Mozafari provides a theoretical and computational analysis of interactions in molecular and magnetic crystals. The study emphasizes the significance of including secondary interactions in simulations to better understand material properties. Mozafari develops numerical techniques to incorporate model Hamiltonians, focusing on the effects of lattice vibrations and non-local coupling in molecular crystals. The research explores polaron stability, dynamics, and the impact of electric fields and temperature on these phenomena. Additionally, the thesis introduces a method combining disordered local moments with ab initio molecular dynamics to study magnetic materials at high temperatures. This approach is applied to model systems like CrN and NiO, revealing insights into electronic structures and phase stability. The work targets researchers in theoretical and computational physics, aiming to advance material simulation methods for improved material design.

Molecular crystals. --- Magnetic materials. --- Molecular crystals --- Magnetic materials