University of Oulu

Aravindh, S.A., Roqan, I.S. & Alawadhi, H. Density Functional Theory Studies of Zn12O12 Clusters Doped with Mg/Eu and Defect Complexes. J Clust Sci 32, 55–62 (2021).

Density functional theory studies of Zn₁₂O₁₂ clusters doped with Mg/Eu and defect complexes

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Author: Aravindh, S. Assa1; Roqan, Iman S.2; Alawadhi, Hussain3
Organizations: 1Nano and Molecular Systems Research Unit, University of Oulu, Oulu, Finland
2Division of Physical Sciences and Engineering, King Abdullah University of Science and Technology, Thuwal, Saudi Arabia
3Centre for Advanced Materials Research, Research Institute of Sciences and Engineering, University of Sharjah, Sharjah, United Arab Emirates
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 1.1 MB)
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Language: English
Published: Springer Nature, 2021
Publish Date: 2020-01-22


We 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.

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Series: Journal of cluster science
ISSN: 1040-7278
ISSN-E: 1572-8862
ISSN-L: 1040-7278
Volume: 32
Pages: 55 - 62
DOI: 10.1007/s10876-020-01758-y
Type of Publication: A1 Journal article – refereed
Field of Science: 114 Physical sciences
Funding: Open access funding provided by University of Oulu including Oulu University Hospital. S. Assa Aravindh gratefully acknowledges Academy of Finland Grant (# 311934).
Copyright information: © The Author(s) 2020. 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. To view a copy of this licence, visit