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    Possible mechanism for d0 ferromagnetism mediated by intrinsic defects

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    Type
    Article
    Authors
    Zhang, Zhenkui
    Schwingenschlögl, Udo cc
    Roqan, Iman S. cc
    KAUST Department
    Physical Sciences and Engineering (PSE) Division
    Materials Science and Engineering Program
    Computational Physics and Materials Science (CPMS)
    Semiconductor and Material Spectroscopy (SMS) Laboratory
    Date
    2014
    Permanent link to this record
    http://hdl.handle.net/10754/563250
    
    Metadata
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    Abstract
    We examine the effects of several intrinsic defects on the magnetic behavior of ZnS nanostructures using hybrid density functional theory to gain insights into d0 ferromagnetism. Previous studies have predicted that the magnetism is due to a coupling between partially filled defect states. By taking into account the electronic correlations, we find an additional splitting of the defect states in Zn vacancies and thus the possibility of gaining energy by preferential filling of hole states, establishing ferromagnetism between spin polarized S 3p holes. We demonstrate a crucial role of neutral S vacancies in promoting ferromagnetism between positively charged S vacancies. S dangling bonds on the nanoparticle surface also induce ferromagnetism. This journal is
    Publisher
    Royal Society of Chemistry (RSC)
    Journal
    RSC Adv.
    DOI
    10.1039/c4ra06237j
    ae974a485f413a2113503eed53cd6c53
    10.1039/c4ra06237j
    Scopus Count
    Collections
    Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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