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. 2020 May 1;11:2129. doi: 10.1038/s41467-020-15993-4

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© The Author(s) 2020

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 2 — a, b The lattice parameters of the structurally optimized anatase TiO₂ and orthorhombic Li_0.5TiO₂ cells. c, d The theoretically determined Ti-O bond lengths of the unit cells of TiO₂ and Li_0.5TiO₂. e, f Deformation charge densities of Li_0.5TiO₂ from two different lateral views of the x–z plane. The light yellow and blue surfaces represent the charge gain and loss, respectively. g The calculated dipole moments of TiO₂ and Li_0.5TiO₂ along three different crystallographic directions.