Spintronics has given birth to multiple commercial applications of new-generation nanoelectronics exploiting the spin degree of freedom of electrons. Identifying suitable materials for spintronics is a crucial task, accelerated by ab initio calculations, which also provide important insights into the underlying physical phenomena. We used a complete set of ab initio computational methods to investigate magnetic and spin-transport properties of interfaces and 2D materials, utilizing density functional theory, Wannier functions and tight-binding models for the electronic ground state, in conjunction with Landauer-Büttiker, Kubo and Valet-Raimondi quantum transport formalisms. (1) We provide microscopic insights into the evolution of Dzyaloshinskii-Moriya interaction and magnetic anisotropy in Pt/Co/Al/AlOx heterostructures with a variable Al insertion; (2) we confirm that Cr2Te3 films should exhibit an anomalous Hall effect sign reversal; (3) we predict that asymmetrical Janus CrXY monolayers can serve as an all-in-one platform for field-free spin-orbit torque (SOT)-switched perpendicular magnetic random access memories (MRAM); (4) we demonstrate the role of disorder and vertex corrections in ab initio SOT calculations, and (5) we propose a plausible switching mechanism of the technologically important ferroelectric Rashba semiconductor GeTe, underlining the importance of ab initio techniques for advancing disruptive computation and memory technologies.
Laboratory for Materials Simulations (LMS)