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    Electronic structure of a striped nickelate studied by the exact exchange for correlated electrons (EECE) approach

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    Type
    Article
    Authors
    Schwingenschlögl, Udo cc
    Schuster, Cosima B.
    Frésard, Raymond
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2010-01-04
    Online Publication Date
    2010-01-04
    Print Publication Date
    2009-12-01
    Permanent link to this record
    http://hdl.handle.net/10754/561610
    
    Metadata
    Show full item record
    Abstract
    Motivated by a RIXS study of Wakimoto, et al.(Phys. Rev. Lett., 102 (2009) 157001) we use density functional theory to analyze the magnetic order in the nickelate La5/3Sr1/3NiO4 and the details of its crystal and electronic structure. We compare the generalized gradient approximation to the hybrid functional approach of exact exchange for correlated electrons (EECE). In contrast to the former, the latter reproduces the insulating state of the compound and the midgap states. The EECE approach, in general, appears to be appropriate for describing stripe phases in systems with orbital degrees of freedom. Copyright © EPLA, 2009.
    Citation
    Schwingenschlögl, U., Schuster, C., & Frésard, R. (2009). Electronic structure of a striped nickelate studied by the exact exchange for correlated electrons (EECE) approach. EPL (Europhysics Letters), 88(6), 67008. doi:10.1209/0295-5075/88/67008
    Sponsors
    We acknowledge fruitful discussions with T. Kopp, F. PATTHEY, M. RACZKOWSKI, and Y. SIDIS. Financial support has been provided by the Deutsche Forschungsgemeinschaft (SFB 484).
    Publisher
    IOP Publishing
    Journal
    EPL (Europhysics Letters)
    DOI
    10.1209/0295-5075/88/67008
    ae974a485f413a2113503eed53cd6c53
    10.1209/0295-5075/88/67008
    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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