Fig. 4 First-principles DFT calculations.

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Fig. 4 First-principles DFT calculations. First-principles DFT calculations. (A) Band structure of Td-WTe2. (B) Planar averaged conduction charge densities contributed from the electron pocket (top) and the hole pocket (bottom). (C) Schematic of different distortion vectors in 1T-WTe2. The solid straight arrows denote three equivalent distortion vectors for the polarization up states (Pup1, Pup2, and Pup3), while the dashed straight arrows denote three equivalent distortions vectors for the polarization down states (Pdown1, Pdown2, and Pdown3). The purple curved arrows denote the possible transition paths from Pup1 to Pdown1, involving the switching of different distortion vectors. (D) The energy evolution between opposite polarization states of Td-WTe2. The two opposite polarization states (Pup1 and Pdown1) are connected by the inversion operation (top), while the polarization down state (Pdown2) has a different distortion vector, which can be obtained by application of a threefold rotation on Pdown1 (bottom). The energies of intermediate states are calculated using the atomic position r(α) = rup + α(rdown – rup), where 0 < α < 1 and rup and rdown are the atomic positions of Pup and Pdown, respectively. Insets show the top views of the different states. The red dashed boxes in the insets denote the unit cell of Td-WTe2. Pankaj Sharma et al. Sci Adv 2019;5:eaax5080 Copyright © 2019 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution NonCommercial License 4.0 (CC BY-NC).