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

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    Type
    Article
    Authors
    Kanoun, Mohammed
    Goumri-Said, Souraya
    Schwingenschlögl, Udo cc
    Manchon, Aurelien cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    KAUST Catalysis Center (KCC)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Spintronics Theory Group
    Date
    2012-04
    Permanent link to this record
    http://hdl.handle.net/10754/562143
    
    Metadata
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    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.
    Citation
    Kanoun, M. B., Goumri-Said, S., Schwingenschlögl, U., & Manchon, A. (2012). Magnetism in Sc-doped ZnO with zinc vacancies: A hybrid density functional and GGA+U approaches. Chemical Physics Letters, 532, 96–99. doi:10.1016/j.cplett.2012.02.055
    Publisher
    Elsevier BV
    Journal
    Chemical Physics Letters
    DOI
    10.1016/j.cplett.2012.02.055
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.cplett.2012.02.055
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Spintronics Theory Group; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS); KAUST Catalysis Center (KCC)

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