First-principles study of magnetism and electric field effects in 2D systems

Abstract

This review article provides a bird's-eye view of what first-principles based methods can contribute to next-generation device design and simulation. After a brief overview of methods and capabilities in the area, we focus on published work by our group since 2015 and current work on ${\text{CrI}}_3$. We introduce both single- and dual-gate models in the framework of density functional theory and the constrained random phase approximation in estimating the Hubbard $U$ for 2D systems vs. their 3D counterparts. A wide range of systems, including graphene-based heterogeneous systems, transition metal dichalcogenides, and topological insulators, and a rich array of physical phenomena, including the macroscopic origin of polarization, field effects on magnetic order, interface state resonance induced peak in transmission coefficients, spin filtration, etc., are covered. For ${\text{CrI}}_3$ we present our new results on bilayer systems such as the interplay between stacking and magnetic order, pressure dependence, and electric field induced magnetic phase transitions. We find that a bare bilayer ${\text{CrI}}_3$, graphene$|$bilayer ${\text{CrI}}_3|$graphene, $h$-BN$|$bilayer ${\text{CrI}}_3|h$-BN, and $h$-BN$|$bilayer ${\text{CrI}}_3|$graphene all have a different response at high field, while small field the difference is small except for graphene$|$bilayer ${\text{CrI}}_3|$graphene. We conclude with discussion of some ongoing work and work planned in the near future, with the inclusion of further method development and applications.

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