Fig. 2 DFT calculations of stability and bandstructure of gallenene polymorphs. DFT calculations of stability and bandstructure of gallenene polymorphs.

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Fig. 2 DFT calculations of stability and bandstructure of gallenene polymorphs. DFT calculations of stability and bandstructure of gallenene polymorphs. (A and B) Phonon dispersion of 6 and 2% uniformly strained monolayers of a100 and b010, respectively. (C) ELF of 2% strained structure of b010 along (i) y direction and (ii) x direction and 6% strained structures of a100 (iii) monolayers. The ELF is shown by the color bar, with red (blue) showing maxima (minima). (D) Total energy per atom with respect to the lowest-energy structure as a function of uniform strain. The inset shows ΔE for a smaller range of strain. (E and F) Orbital projected band structure, total density of states (DOS), and partial density of states of stabilized (strained) a100 and b010 monolayers with Fermi energy (EF) set to 0 eV. Vidya Kochat et al. Sci Adv 2018;4:e1701373 Copyright © 2018 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).