Executive Summary : | Magnetism, a branch of solid-state physics, has seen significant advancements in recent years, particularly in the use of magnetic units down to the nanometer scale. Spintronics devices, which use electron spin in magnetic nanostructures to carry information, are potential energy-efficient alternatives to standard charge-based devices. Spin-topotronics, a new paradigm of electronics, utilizes novel quantum degrees of freedom of topological insulators (TIs), including the geometrical phase (Berry phase) and non-local coherence or entanglement. Density functional theory (DFT) is recognized as a useful tool for predicting new materials, structures, and phenomena. This study aims to develop and apply DFT approaches to address fundamental issues in developing innovative materials for spintronics, quantum information, energy conversion, and storage technologies. The study will focus on using engineered two-dimensional (2D) magnetic materials to magnetize surface bands of 2D and three-dimensional topological insulators, imprint exchange and spin orbit coupling in 2-D hetero-structures, manipulate spin Hall effect, magnetic anisotropy, and Rashba effect using the giant electric field at the surface of ferroelectric substrate, and develop the phonon breakdown feature of intercalated vdW materials and Janus monolayers for energy harvesting and storage applications. The goal is to conduct creative research on low-dimensional structures, particularly with engineered monolayers, with the aim of finding new materials and phenomena for technological breakthroughs. The theoretical studies will include calculations of physical quantities that can be directly compared with experimental output from prestigious labs worldwide. |