Extended Data Fig. 7: Differential charge density of Nb3Cl8 and Nb3SeI7. | Nature Materials

Extended Data Fig. 7: Differential charge density of Nb3Cl8 and Nb3SeI7.

From: Near-100% spontaneous rolling up of polar van der Waals materials

Extended Data Fig. 7: Differential charge density of Nb3Cl8 and Nb3SeI7.The alternative text for this image may have been generated using AI.

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.

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