Fig. 3: Layer- and stacking-dependent magnetic transitions and their mechanism.
From: Control of magnetic transitions via interlayer engineering in ferroelectric H2O–OH systems
a Total energy of H2O-OH as a function of layer number from monolayer to octalayer. Insets show the crystal structures of H2O-OH multilayers, along with their space groups and point groups, and molecular units. b The molecular orbital scheme of the OH group and H2O2 molecule. The OH group is treated as a pseudoatom with five electrons to construct the molecular orbital diagram of H2O2 molecule. c–f Crystal structures of the H2O-OH bilayers with different stacking configurations. Relative energies (with respect to the AB-stacked phase) and corresponding space and point groups are indicated. FM and NM refer to ferromagnetic and nonmagnetic states, respectively. g Sliding energy profiles of the H2O-OH bilayer with AB and AA stacking along various directions. Interlayer distances were optimized throughout the sliding process. After identifying low-energy configurations, full structural optimization was performed. Hollow squares indicate the energies of the fully optimized H2O-OH bilayer structures.
