Emergent magnetic states due to stacking and strain in the van der Waals magnetic trilayer CrI3

To reveal the crystal structure of three observed magnetic states in trilayer CrI${}_{3}$, the authors investigate, by means of first-principles calculations, four stacking structures in trilayer CrI${}_{3}$, in which the magnetic state was found to be well tuned by stacking structure along with tensile strain. After applying some tensile strain, structure I (rhombohedral) maintains FM-\ensuremath{\uparrow}\ensuremath{\uparrow}\ensuremath{\uparrow}, structures II (monoclinic) and III (hexagonal) favor FM-\ensuremath{\downarrow}\ensuremath{\uparrow}\ensuremath{\downarrow}, while structure IV (triclinic) prefers FM-\ensuremath{\uparrow}\ensuremath{\uparrow}\ensuremath{\downarrow}. These are good interpretations of the experimentally obtained magnetic phases.