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. 2024 Nov 4;25(1):2423600. doi: 10.1080/14686996.2024.2423600

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© 2024 The Author(s). Published by National Institute for Materials Science in partnership with Taylor & Francis Group.

This is an Open Access article distributed under the terms of the Creative Commons Attribution-NonCommercial License (http://creativecommons.org/licenses/by-nc/4.0/), which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited. The terms on which this article has been published allow the posting of the Accepted Manuscript in a repository by the author(s) or with their consent.

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Figure 4. — (a) Reconstructed structures of macroscopically stoichiometric and nonpolar (001) surfaces of A(I)B(V)O₃ (NaTaO₃, KNbO₃, and KTaO₃), A(II)B(IV)O₃ (CaTiO₃, SrTiO₃, BaTiO₃, and BaZrO₃), and A(III)B(III)O₃ (YAlO₃, LaAlO₃, and LaGaO₃) perovskites predicted using a combination of first-principles calculations and an evolutionary algorithm. Four types of representative reconstructed structures are shown: cation-exchange, checker, stripe, and zigzag models, which are labeled with red plus, blue cross, purple square, and green diamond marks, respectively. (b) CBM and VBM relative to the vacuum level (ε_CBM and ε_VBM, respectively) as a function of relative coordination number (see texts for details). Reprinted from ref. [47] under a creative commons attribution 4.0 international license.