Defect induced d0 ferromagnetism in a ZnO grain boundary

Handle URI:
http://hdl.handle.net/10754/592621
Title:
Defect induced d0 ferromagnetism in a ZnO grain boundary
Authors:
Devi, Assa Aravindh Sasikala ( 0000-0001-9360-3457 ) ; Schwingenschlögl, Udo ( 0000-0003-4179-7231 ) ; Roqan, Iman S. ( 0000-0001-7442-4330 )
Abstract:
Several experimental studies have referred to the grain boundary(GB) defect as the origin of ferromagnetism in zinc oxide (ZnO). However, the mechanism of this hypothesis has never been confirmed. Present study investigates the atomic structure and the effect of point defects in a ZnOGB using the generalized gradient approximation+U approximation. The relaxed GB possesses large periodicity and channels with 8 and 10 numbered atoms having 4 and 3 fold coordination. The Znvacancy (VZn) shows a tendency to be attracted to the GB, relative to the bulk-like region. Although no magnetization is obtained from point defect-free GB, VZn induces spin polarization as large as 0.68 μB/atom to the O sites at the GB.Ferromagnetic exchange energy >150 eV is obtained by increasing the concentration of VZn and by the injection of holes into the system. Electronic structure analysis indicates that the spin polarization without external dopants originates from the O 2p orbitals, a common feature of d0semiconductors.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Defect induced d0 ferromagnetism in a ZnO grain boundary 2015, 143 (22):224703 The Journal of Chemical Physics
Publisher:
AIP Publishing
Journal:
The Journal of Chemical Physics
Issue Date:
8-Dec-2015
DOI:
10.1063/1.4936659
Type:
Article
ISSN:
0021-9606; 1089-7690
Additional Links:
http://scitation.aip.org/content/aip/journal/jcp/143/22/10.1063/1.4936659
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorDevi, Assa Aravindh Sasikalaen
dc.contributor.authorSchwingenschlögl, Udoen
dc.contributor.authorRoqan, Iman S.en
dc.date.accessioned2015-12-28T14:45:38Zen
dc.date.available2015-12-28T14:45:38Zen
dc.date.issued2015-12-08en
dc.identifier.citationDefect induced d0 ferromagnetism in a ZnO grain boundary 2015, 143 (22):224703 The Journal of Chemical Physicsen
dc.identifier.issn0021-9606en
dc.identifier.issn1089-7690en
dc.identifier.doi10.1063/1.4936659en
dc.identifier.urihttp://hdl.handle.net/10754/592621en
dc.description.abstractSeveral experimental studies have referred to the grain boundary(GB) defect as the origin of ferromagnetism in zinc oxide (ZnO). However, the mechanism of this hypothesis has never been confirmed. Present study investigates the atomic structure and the effect of point defects in a ZnOGB using the generalized gradient approximation+U approximation. The relaxed GB possesses large periodicity and channels with 8 and 10 numbered atoms having 4 and 3 fold coordination. The Znvacancy (VZn) shows a tendency to be attracted to the GB, relative to the bulk-like region. Although no magnetization is obtained from point defect-free GB, VZn induces spin polarization as large as 0.68 μB/atom to the O sites at the GB.Ferromagnetic exchange energy >150 eV is obtained by increasing the concentration of VZn and by the injection of holes into the system. Electronic structure analysis indicates that the spin polarization without external dopants originates from the O 2p orbitals, a common feature of d0semiconductors.en
dc.language.isoenen
dc.publisherAIP Publishingen
dc.relation.urlhttp://scitation.aip.org/content/aip/journal/jcp/143/22/10.1063/1.4936659en
dc.rightsArchived with thanks to The Journal of Chemical Physicsen
dc.titleDefect induced d0 ferromagnetism in a ZnO grain boundaryen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalThe Journal of Chemical Physicsen
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorDevi, Assa Aravindh Sasikalaen
kaust.authorSchwingenschlögl, Udoen
kaust.authorRoqan, Iman S.en
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