Ab initio investigation on the magnetic ordering in Gd doped ZnO

Handle URI:
http://hdl.handle.net/10754/552777
Title:
Ab initio investigation on the magnetic ordering in Gd doped ZnO
Authors:
Bantounas, Ioannis; Goumri-Said, Souraya; Benali Kanoun, Mohammed; Manchon, Aurelien ( 0000-0002-4768-293X ) ; Roqan, Iman S. ( 0000-0001-7442-4330 ) ; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
The current study investigates the magnetic properties of the Gdx Zn1−xO, with x=0.0625 and 0.0185, dopedsemiconductor using the full potential (linearized) augmented plane wave plus local orbital method. We show that in contrast to the findings of Shi et al. [J. Appl. Phys. 106, 023910 (2009)], the implementation of the Hubbard U parameter to the Gd f states favors an antiferromagnetic phase in both wurtzite GdO and Gdx Zn1−xO. Spin polarized calculations on Gdx Zn1−xO indicate that, even if a ferromagnetic ground state were favored, the magnetic influence of Gd in a perfect ZnO wurtzite lattice is highly localized and limited to the first three nearest neighboring O atoms. Increasing the supercell size and thus diluting the concentration of Gd within the ZnO matrix does not show any changes in the net magnetic moment between these three O atoms nor in the remaining lattice sites, indicating that sizing effects do not influence the range of matrix polarization. We conclude that the localized Gd induced polarization can not account for long range magnetic ordering in a defect-free ZnO wurtzite lattice.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Ab initio investigation on the magnetic ordering in Gd doped ZnO 2011, 109 (8):083929 Journal of Applied Physics
Journal:
Journal of Applied Physics
Issue Date:
22-Apr-2011
DOI:
10.1063/1.3574924
Type:
Article
ISSN:
00218979
Additional Links:
http://scitation.aip.org/content/aip/journal/jap/109/8/10.1063/1.3574924
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorBantounas, Ioannisen
dc.contributor.authorGoumri-Said, Sourayaen
dc.contributor.authorBenali Kanoun, Mohammeden
dc.contributor.authorManchon, Aurelienen
dc.contributor.authorRoqan, Iman S.en
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-05-14T07:04:46Zen
dc.date.available2015-05-14T07:04:46Zen
dc.date.issued2011-04-22en
dc.identifier.citationAb initio investigation on the magnetic ordering in Gd doped ZnO 2011, 109 (8):083929 Journal of Applied Physicsen
dc.identifier.issn00218979en
dc.identifier.doi10.1063/1.3574924en
dc.identifier.urihttp://hdl.handle.net/10754/552777en
dc.description.abstractThe current study investigates the magnetic properties of the Gdx Zn1−xO, with x=0.0625 and 0.0185, dopedsemiconductor using the full potential (linearized) augmented plane wave plus local orbital method. We show that in contrast to the findings of Shi et al. [J. Appl. Phys. 106, 023910 (2009)], the implementation of the Hubbard U parameter to the Gd f states favors an antiferromagnetic phase in both wurtzite GdO and Gdx Zn1−xO. Spin polarized calculations on Gdx Zn1−xO indicate that, even if a ferromagnetic ground state were favored, the magnetic influence of Gd in a perfect ZnO wurtzite lattice is highly localized and limited to the first three nearest neighboring O atoms. Increasing the supercell size and thus diluting the concentration of Gd within the ZnO matrix does not show any changes in the net magnetic moment between these three O atoms nor in the remaining lattice sites, indicating that sizing effects do not influence the range of matrix polarization. We conclude that the localized Gd induced polarization can not account for long range magnetic ordering in a defect-free ZnO wurtzite lattice.en
dc.relation.urlhttp://scitation.aip.org/content/aip/journal/jap/109/8/10.1063/1.3574924en
dc.rightsArchived with thanks to Journal of Applied Physicsen
dc.titleAb initio investigation on the magnetic ordering in Gd doped ZnOen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalJournal of Applied Physicsen
dc.eprint.versionPublisher's Version/PDFen
kaust.authorBantounas, Ioannisen
kaust.authorGoumri-Said, Sourayaen
kaust.authorKanoun, Mohammeden
kaust.authorManchon, Aurelienen
kaust.authorRoqan, Iman S.en
kaust.authorSchwingenschlögl, Udoen
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