Magnetism in Sc-doped ZnO with zinc vacancies: A hybrid density functional and GGA + U approaches

Handle URI:
http://hdl.handle.net/10754/562143
Title:
Magnetism in Sc-doped ZnO with zinc vacancies: A hybrid density functional and GGA + U approaches
Authors:
Kanoun, Mohammed; Goumri-Said, Souraya; Schwingenschlögl, Udo ( 0000-0003-4179-7231 ) ; Manchon, Aurelien ( 0000-0002-4768-293X )
Abstract:
We investigate the zinc vacancy effects on the electronic structures and magnetic properties of Sc-doped ZnO, by performing first-principles calculations within both GGA + U and Heyd-Scuseria-Ernzerhof hybrid functional methods. We find that Sc impurities stabilize considerably Zn vacancies. The electronic and magnetic analysis shows a half metallic ferromagnetic character with a total magnetic moment of 2.01 μ B. The magnetism mainly stems from the O 2p states around the Zn vacancies. Calculations with the hybrid density functional agree with the GGA + U results but give an accurate description of the electronic structure for pure ZnO and Sc-doped ZnO with Zn vacancies. © 2012 Elsevier B.V. All rights reserved.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; KAUST Catalysis Center (KCC); Computational Physics and Materials Science (CPMS); Spintronics Theory Group
Publisher:
Elsevier BV
Journal:
Chemical Physics Letters
Issue Date:
Apr-2012
DOI:
10.1016/j.cplett.2012.02.055
Type:
Article
ISSN:
00092614
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Spintronics Theory Group; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS); KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorKanoun, Mohammeden
dc.contributor.authorGoumri-Said, Sourayaen
dc.contributor.authorSchwingenschlögl, Udoen
dc.contributor.authorManchon, Aurelienen
dc.date.accessioned2015-08-03T09:45:48Zen
dc.date.available2015-08-03T09:45:48Zen
dc.date.issued2012-04en
dc.identifier.issn00092614en
dc.identifier.doi10.1016/j.cplett.2012.02.055en
dc.identifier.urihttp://hdl.handle.net/10754/562143en
dc.description.abstractWe investigate the zinc vacancy effects on the electronic structures and magnetic properties of Sc-doped ZnO, by performing first-principles calculations within both GGA + U and Heyd-Scuseria-Ernzerhof hybrid functional methods. We find that Sc impurities stabilize considerably Zn vacancies. The electronic and magnetic analysis shows a half metallic ferromagnetic character with a total magnetic moment of 2.01 μ B. The magnetism mainly stems from the O 2p states around the Zn vacancies. Calculations with the hybrid density functional agree with the GGA + U results but give an accurate description of the electronic structure for pure ZnO and Sc-doped ZnO with Zn vacancies. © 2012 Elsevier B.V. All rights reserved.en
dc.publisherElsevier BVen
dc.titleMagnetism in Sc-doped ZnO with zinc vacancies: A hybrid density functional and GGA + U approachesen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.contributor.departmentSpintronics Theory Groupen
dc.identifier.journalChemical Physics Lettersen
kaust.authorKanoun, Mohammeden
kaust.authorGoumri-Said, Sourayaen
kaust.authorSchwingenschlögl, Udoen
kaust.authorManchon, Aurelienen
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