Fig. 1: Crystal structure, ferromagnetism and ferroelectricity of the H2O-OH monolayer.
From: Control of magnetic transitions via interlayer engineering in ferroelectric H2O–OH systems
a Top and side views of the crystal structure. Orange spheres represent O atoms in OH groups, and pink spheres represent O atoms in H2O molecules. White spheres represent H atoms. b Spin-polarized band structure and PDOS calculated using the HSE06 functional. Gray and red curves denote the spin-up and spin-down channels, respectively. c Spin density distribution plotted with an iso-surface value of 0.027 e/bohr3. d, e Energy profile along the ferroelectric switching pathway, showing the relative energy with respect to the initial ferroelectric phase. Insets depict the atomic configurations of the initial, transition, and final states during polarization reversal. FM and AFM refer to ferromagnetic and antiferromagnetic states, respectively. Hollow cyan arrows indicate the possible polarization directions, and black arrows indicate atomic displacement during the switching process. f–i Angular dependence of the magnetic anisotropic energy (MAE) for polarization orientations of 0°, 60°, 120°, and 180°. Orange and cyan lines indicate the magnetization directions in the xy and yz planes, respectively.
