PhD Proposal: Abdallah El Damery

ADVISOR: Dr. Can Ataca

TITLE: Multiscale Computational Modeling of Emergent Spin and Transport Phenomena in Functional Materials

ABSTRACT: Many experimentally relevant magnetic and electronic phenomena emerge from atomistic interactions but evolve over length and time scales beyond the reach of direct first-principles calculations. This proposal develops a multiscale computational framework that bridges nanoscale quantum mechanical simulations, effective Hamiltonians, and large-scale simulations to connect microscopic interactions with experimentally observable behavior in functional materials.

The framework is applied to three complementary systems. In monolayer NiI$_2$, a type-II multiferroic, the goal is to extend an existing spin Hamiltonian by incorporating spin-dependent polarization in order to investigate electric-field control of spin spirals, domain walls, and topological textures. In heterogeneous FeGe, consisting of nanoscale crystalline regions embedded in an amorphous matrix, the goal is to determine how finite size, disorder, composition, and especially crystalline–amorphous interfaces govern the reduced transition temperature and the emergence of a topological Hall signal. In proton-irradiated few-layer TiS$_2$, the goal is to combine first-principles calculations, machine-learned interatomic potentials, and transport calculations to identify how sulfur-vacancy configurations control nonlinear and hysteretic transport associated with memristive behavior.

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