Extended Data Fig. 7: Differential charge density of Nb3Cl8 and Nb3SeI7.
From: Near-100% spontaneous rolling up of polar van der Waals materials
Charge density diagrams of the distorted (State I) and undistorted (State MID) phases of Nb3Cl8 and Nb3SeI7 in the c-direction. State II demonstrates the differential charge density diagram for Nb3Cl8 and Nb3SeI7 obtained from the State I-State MID. The State I and State MID isosurface values are 0.147 e/Bohr3, and the State II isosurface value is 0.063 e/Bohr3 in a. The State I and State MID isosurface values are 0.115 e/Bohr3, and the State II isosurface value is 0.045 e/Bohr3 in b. P⊥ represent out-of-plane polarization.
