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. 2019 Dec 27;9:20039. doi: 10.1038/s41598-019-56568-8

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© The Author(s) 2019

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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(a) Two Ag atoms in super cell of 216 atoms (108 Zn and 108 O) and $V_{Z n}$ lies between two Ag atoms. Arrow indicates the position of $V_{Z n}$ vacancy. (b) Partial DOS of Zn, O and Ag in case of (a). (c) Magnetization density when $V_{Z n}$ lies between two Ag atoms. (d) Two Ag atoms in super cell of 216 atoms (108 Zn and 108 O) and $V_{Z n}$ lies far from two Ag atoms. Arrow indicates the position of $V_{Z n}$ vacancy. (e) Partial DOS of Zn, O and Ag in case of (d). (f) A significant spin density was found the neighboring Zn and O atoms of the impurity and vacancy site. (g) Two Ag atoms in super cell of 216 atoms (108 Zn and 108 O) and $V_{O}$ lies between two Ag atoms. (h) Partial DOS of Zn, O and Ag in case of (g). The spin-up and/or spin-down DOS is shown above and/or below the abscissa axis. The color code is same for all structure figure: light blue balls represents Zn-atom, red balls represent O atom and gray/magenta balls represent doped Ag atom. Yellow isosurface represents spin up (+Ve) magnetization density and light green isosurface represents spin down (−Ve) magnetization density. In the DOS plot: black line is for Zn, green line is for O and red line is for Ag projected density of states.