Fig. 4: First-principles calculations of the charged DWs in β-ZrI2.
From: Tunable vertical ferroelectricity and domain walls by interlayer sliding in β-ZrI2
a a 1 × 1 × 8 supercell with the Td/Td arrangement containing the head-to-head (HH) and tail-to-tail (TT) DWs at the center and boundaries, respectively. The M trilayers are denoted with blue rectangles, and the P trilayers with positive and negative sliding displacements are highlighted with orange and yellow rectangles, respectively. b Electronic band structure and charge densities corresponding to the valence band maximum (VBM) and conduction band minimum (CBM1 and CBM2). The isosurfaces correspond to 0.01 e Å−3. c Planar and macroscopic average electrostatic potentials across the supercell and planar average charge densities of VBM and CBM.
