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    The importance of the on-site electron-electron interaction for the magnetic coupling in the zigzag spin-chain compound In2VO5

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    Type
    Article
    Authors
    Wang, Hao
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2010-09-27
    Online Publication Date
    2010-09-27
    Print Publication Date
    2010-10-20
    Permanent link to this record
    http://hdl.handle.net/10754/561566
    
    Metadata
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    Abstract
    We present first-principles electronic structure calculations for the zigzag spin-chain compound In2VO5 using the generalized gradient approximation both with and without inclusion of an on-site Coulomb interaction. It has been proposed that In2VO5 is characterized by itinerant V 3d electrons at high temperature and localized electrons at low temperature. Consequently, it is to be expected that electronic correlations play an important role for the magnetic transition from ferromagnetic to antiferromagnetic exchange around 120 K. In this context, we study the electronic and magnetic properties of a set of possible spin configurations. Our calculations show that inclusion of an on-site Coulomb interaction in fact changes the ground state from ferromagnetic to antiferromagnetic. © 2010 IOP Publishing Ltd.
    Citation
    Wang, H., & Schwingenschlögl, U. (2010). The importance of the on-site electron–electron interaction for the magnetic coupling in the zigzag spin-chain compound In2VO5. Journal of Physics: Condensed Matter, 22(41), 416002. doi:10.1088/0953-8984/22/41/416002
    Publisher
    IOP Publishing
    Journal
    Journal of Physics: Condensed Matter
    DOI
    10.1088/0953-8984/22/41/416002
    PubMed ID
    21386604
    ae974a485f413a2113503eed53cd6c53
    10.1088/0953-8984/22/41/416002
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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