Fig. 3: Orbital interactions of 180° DW.
From: Lone-pair activated ferroelectricity and stable charged domain wall in Bi monolayer
The local structure of a 180° c-DW and c 180° n-DW around the DW. The black dashed box is a subcell formed from four atoms at DW. COHP for Bi1 pz and Bi2 px/py of b 180° c-DW, for Bi1 (Bi1’) pz and Bi2 (Bi2’) px/py of d 180° n-DW. Since the COHP of Bi1 (Bi1’) pz–Bi2 (Bi2’) px and Bi1 (Bi1’) pz–Bi2 (Bi2’) py are not degenerate (Supplementary Fig. 14), the average of them is shown. The highest occupied state (Fermi level) is set to 0 eV. e Top: STM image of typical Bi monolayer. Bottom: zoom-in nc-AFM image and perspective view of 180° c-DW structure. Purple and orange spheres indicate the two non-equivalent atoms.
