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Interplay Between The Lattice And Spin Degrees Of Freedom In Magnetoelectric And Magnetic Materials, Temuujin Bayaraa

Graduate Theses and Dissertations

This dissertation contains several investigations on the cross-coupling between structural and spin degrees of freedom in multiferroic and ferrimagnetic compounds by means of first-principles calculations and ab-initio-based Monte-Carlo simulations. We start with the reviews of magnetoelectricity, ferrimagnetism, strain engineering, followed by a brief introduction to first-principles computational methods, magnetic effective Hamiltonians, and other techniques that are utilized here. The results section of the dissertation can be divided into two parts. The first half focuses on magnetoelectric effects arising from different sources, while the second half is about the ferrimagnetic nature of materials. In the first part, we examine the epitaxial …