First principles calculations, grounded in quantum mechanics, provide a powerful tool to investigate the structural spintronic applications of magnetic materials. By accurately describing the electronic structure and magnetic properties of materials, these calculations enable researchers to design and optimize materials for specific applications, such as spin valves, magnetic tunnel junctions, and spin-transfer torque devices. These calculations can shed light on the interplay between the atomic structure, electronic properties, and magnetic behavior, contributing to advancements in data storage, spintronics, and other fields.
