Show simple item record

dc.contributor.authorAravindh, S. Assa
dc.contributor.authorRoqan, Iman S.
dc.contributor.authorAlawadhi, Hussain
dc.date.accessioned2020-01-28T11:00:21Z
dc.date.available2020-01-28T11:00:21Z
dc.date.issued2020-01-11
dc.identifier.citationAravindh, S. A., Roqan, I. S., & Alawadhi, H. (2020). Density Functional Theory Studies of Zn12O12 Clusters Doped with Mg/Eu and Defect Complexes. Journal of Cluster Science. doi:10.1007/s10876-020-01758-y
dc.identifier.doi10.1007/s10876-020-01758-y
dc.identifier.urihttp://hdl.handle.net/10754/661259
dc.description.abstractWe report a density functional theory study of ZnO cluster doped with Eu and Mg along with native point defects using the generalized gradient approximation including the Hubbard parameter. The Zn atomic positions are found to be energetically more favorable doping sites than O. The Eu has a lower formation energy than Zn and O vacancies, helps in lowering the formation energy of point defects and induces spin polarization. Mg is less favorable dopant energetically and is not inducing any magnetism in the cluster. Presence of Eu and point defects along with Mg can help in sustaining spin polarization, implying that transition metal and rare earth dopant is a favorable combination to invoke desirable properties in ZnO based materials. Eu–Eu doping pair prefers ferromagnetic orientation and a spin flip is induced by Eu in the Eu–Mg configuration. Further, Eu doping increases the value of static refractive index and optical absorption in the UV region compared to the undoped ZnO cluster.
dc.description.sponsorshipOpen access funding provided by University of Oulu including Oulu University Hospital. S. Assa Aravindh gratefully acknowledges Academy of Finland Grant (# 311934).
dc.publisherSpringer Nature
dc.relation.urlhttp://link.springer.com/10.1007/s10876-020-01758-y
dc.relation.urlhttps://link.springer.com/content/pdf/10.1007%2Fs10876-020-01758-y.pdf
dc.rightsThis 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 licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence 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.
dc.rights.urihttps://creativecommons.org/licenses/by/4.0
dc.titleDensity Functional Theory Studies of Zn12O12 Clusters Doped with Mg/Eu and Defect Complexes
dc.typeArticle
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.contributor.departmentSemiconductor and Material Spectroscopy (SMS) Laboratory
dc.identifier.journalJournal of Cluster Science
dc.rights.embargodate2021-01-11
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionNano and Molecular Systems Research Unit, University of Oulu, Oulu, Finland
dc.contributor.institutionCentre for Advanced Materials Research, Research Institute of Sciences and Engineering, University of Sharjah, Sharjah, United Arab Emirates
kaust.personRoqan, Iman S.
refterms.dateFOA2020-01-28T11:01:03Z
dc.date.published-online2020-01-11
dc.date.published-print2021-01


Files in this item

Thumbnail
Name:
Articlefile1.pdf
Size:
1.126Mb
Format:
PDF
Description:
Publisher's Version/PDF

This item appears in the following Collection(s)

Show simple item record

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 licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence 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.
Except where otherwise noted, this item's license is described as 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 licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence 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.