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    A density functional theory investigation of the electronic structure and spin moments of magnetite

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    1468-6996_15_4_044202.pdf
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    Type
    Article
    Authors
    Noh, Junghyun
    Osman, Osman I
    Aziz, Saadullah G
    Winget, Paul
    Bredas, Jean-Luc cc
    KAUST Department
    KAUST Solar Center (KSC)
    Laboratory for Computational and Theoretical Chemistry of Advanced Materials
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2016-01-14
    Online Publication Date
    2016-01-14
    Print Publication Date
    2014-08
    Permanent link to this record
    http://hdl.handle.net/10754/555961
    
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    Abstract
    We present the results of density functional theory (DFT) calculations on magnetite, Fe3O4, which has been recently considered as electrode in the emerging field of organic spintronics. Given the nature of the potential applications, we evaluated the magnetite room-temperature cubic phase in terms of structural, electronic, and magnetic properties. We considered GGA (PBE), GGA + U (PBE + U), and range-separated hybrid (HSE06 and HSE(15%)) functionals. Calculations using HSE06 and HSE(15%) functionals underline the impact that inclusion of exact exchange has on the electronic structure. While the modulation of the band gap with exact exchange has been seen in numerous situations, the dramatic change in the valence band nature and states near the Fermi level has major implications for even a qualitative interpretation of the DFT results. We find that HSE06 leads to highly localized states below the Fermi level while HSE(15%) and PBE + U result in delocalized states around the Fermi level. The significant differences in local magnetic moments and atomic charges indicate that describing room-temperature bulk materials, surfaces and interfaces may require different functionals than their low-temperature counterparts.
    Citation
    A density functional theory investigation of the electronic structure and spin moments of magnetite 2014, 15 (4):044202 Science and Technology of Advanced Materials
    Publisher
    Informa UK Limited
    Journal
    Science and Technology of Advanced Materials
    DOI
    10.1088/1468-6996/15/4/044202
    Additional Links
    http://stacks.iop.org/1468-6996/15/i=4/a=044202?key=crossref.68be83d508e92a2ff43ee25a26a32494
    ae974a485f413a2113503eed53cd6c53
    10.1088/1468-6996/15/4/044202
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; KAUST Solar Center (KSC)

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