Fig. 2: Crystal structure, nonmagnetism and ferroelectricity of the H2O–OH bilayer.
From: Control of magnetic transitions via interlayer engineering in ferroelectric H2O–OH systems
a Top and side views of the crystal structure. Orange and blue spheres represent O atoms in H2O2 molecules; pink and yellow spheres represent O atoms in H2O molecules; white spheres represent H atoms. b 2D electron localization function maps. c Band structure and spin-polarized PDOS calculated using the HSE06 functional. d, e Relative energy with respect to the initial ferroelectric phase along the polarization switching pathway of the H2O-OH bilayer. Insets show atomic configurations of the initial, transition, and final states. Hollow cyan arrows indicate the possible polarization directions, while black arrows attached to atoms depict atomic displacements during the polarization reversal process.
