GGA+U investigations of impurity d-electrons effects on the electronic and magnetic properties of ZnO

Handle URI:
http://hdl.handle.net/10754/563663
Title:
GGA+U investigations of impurity d-electrons effects on the electronic and magnetic properties of ZnO
Authors:
Ul Haq, Bakhtiar; Ahmed, Rashid; Shaari, Amiruddin; Goumri-Said, Souraya
Abstract:
Stimulation 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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Publisher:
Elsevier BV
Journal:
Journal of Magnetism and Magnetic Materials
Issue Date:
Aug-2014
DOI:
10.1016/j.jmmm.2014.03.033
Type:
Article
ISSN:
03048853
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorUl Haq, Bakhtiaren
dc.contributor.authorAhmed, Rashiden
dc.contributor.authorShaari, Amiruddinen
dc.contributor.authorGoumri-Said, Sourayaen
dc.date.accessioned2015-08-03T12:05:26Zen
dc.date.available2015-08-03T12:05:26Zen
dc.date.issued2014-08en
dc.identifier.issn03048853en
dc.identifier.doi10.1016/j.jmmm.2014.03.033en
dc.identifier.urihttp://hdl.handle.net/10754/563663en
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.en
dc.publisherElsevier BVen
dc.subjectDFTen
dc.subjectFerromagnetismen
dc.subjectImpurityen
dc.subjectSpintronicsen
dc.subjectZinc oxideen
dc.titleGGA+U investigations of impurity d-electrons effects on the electronic and magnetic properties of ZnOen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalJournal of Magnetism and Magnetic Materialsen
dc.contributor.institutionDepartment of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310 Johor, Malaysiaen
kaust.authorGoumri-Said, Sourayaen
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