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    Ab initio investigation on the magnetic ordering in Gd doped ZnO

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    Type
    Article
    Authors
    Bantounas, Ioannis
    Goumri-Said, Souraya
    Kanoun, Mohammed
    Manchon, Aurelien cc
    Roqan, Iman S. cc
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Semiconductor and Material Spectroscopy (SMS) Laboratory
    Spintronics Theory Group
    Date
    2011-04-22
    Online Publication Date
    2011-04-22
    Print Publication Date
    2011-04-15
    Permanent link to this record
    http://hdl.handle.net/10754/552777
    
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    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.
    Citation
    Ab initio investigation on the magnetic ordering in Gd doped ZnO 2011, 109 (8):083929 Journal of Applied Physics
    Publisher
    AIP Publishing
    Journal
    Journal of Applied Physics
    DOI
    10.1063/1.3574924
    Additional Links
    http://scitation.aip.org/content/aip/journal/jap/109/8/10.1063/1.3574924
    ae974a485f413a2113503eed53cd6c53
    10.1063/1.3574924
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Spintronics Theory Group; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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