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dc.contributor.authorUl Haq, Bakhtiar
dc.contributor.authorAhmed, Rashid
dc.contributor.authorShaari, Amiruddin
dc.contributor.authorGoumri-Said, Souraya
dc.date.accessioned2015-08-03T12:05:26Z
dc.date.available2015-08-03T12:05:26Z
dc.date.issued2014-08
dc.identifier.citationUl Haq, B., Ahmed, R., Shaari, A., & Goumri-Said, S. (2014). GGA+U investigations of impurity d-electrons effects on the electronic and magnetic properties of ZnO. Journal of Magnetism and Magnetic Materials, 362, 104–109. doi:10.1016/j.jmmm.2014.03.033
dc.identifier.issn03048853
dc.identifier.doi10.1016/j.jmmm.2014.03.033
dc.identifier.urihttp://hdl.handle.net/10754/563663
dc.description.abstractStimulation of novel features in ZnO by impurity electrons has attracted a remarkable attention of researchers from the past decade. Consequently, ZnO has found several applications in the field of spintronics and optoelectronics. We report, the effect of 3d-(V, Ag) electrons on the properties of ZnO in stable wurtzite (WZ) and metastable zincblende (ZB) phase using the density functional theory. Introduction of V-3d electrons was found to induce a high magnetic moment value of 5.22 in WZ and 3.26 in the ZB phase, and moreover transform the semiconductor character of ZnO into a metallic nature. Ag-d electrons result in the p-type half-metallic nature of ZnO with a weak ferromagnetic background. Our calculations for ground-state magnetic ordering show that ZnO in the presence of impure 3d-(V, Ag) electrons favors ferromagnetic ordering, and obey the double exchange mechanism. However, impurity atoms have very marginal effect on the lattice parameters of ZnO, thereby exposing its potential to absorb the impurity atoms in high concentration. © 2014 Elsevier B.V. All rights reserved.
dc.publisherElsevier BV
dc.subjectDFT
dc.subjectFerromagnetism
dc.subjectImpurity
dc.subjectSpintronics
dc.subjectZinc oxide
dc.titleGGA+U investigations of impurity d-electrons effects on the electronic and magnetic properties of ZnO
dc.typeArticle
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalJournal of Magnetism and Magnetic Materials
dc.contributor.institutionDepartment of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310 Johor, Malaysia
kaust.personGoumri-Said, Souraya


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