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. 2020 Sep 23;11:4806. doi: 10.1038/s41467-020-18521-6

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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. 4 — a Spin-density distribution at the ground-state configuration of the V_Pt defect in monolayer PtSe₂ calculated from first principles. Gray and orange balls represent Pt and Se atoms, respectively. The red and blue isosurfaces correspond to positive and negative spin densities. The position of the missing Pt atom is marked with a dashed circle. The right panel shows the in-plane averaged spin density as a function of the out-of-plane position. The cross (X) indicates the Pt atomic plane at which the vacancy defect is introduced. b Spin-density distribution at the Pt vacancy in the top layer of bilayer PtSe₂ calculated from first principles. Units in panels (a) and (b) agree with each other.