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    Structural properties of iron nitride on Cu(100): An ab-initio molecular dynamics study

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    Type
    Conference Paper
    Authors
    Heryadi, Dodi
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Core Labs
    KAUST Supercomputing Laboratory (KSL)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2011-01-14
    Online Publication Date
    2011-01-14
    Print Publication Date
    2011-01
    Permanent link to this record
    http://hdl.handle.net/10754/564358
    
    Metadata
    Show full item record
    Abstract
    Due to their potential applications in magnetic storage devices, iron nitrides have been a subject of numerous experimental and theoretical investigations. Thin films of iron nitride have been successfully grown on different substrates. To study the structural properties of a single monolayer film of FeN we have performed an ab-initio molecular dynamics simulation of its formation on a Cu(100) substrate. The iron nitride layer formed in our simulation shows a p4gm(2x2) reconstructed surface, in agreement with experimental results. In addition to its structural properties, we are also able to determine the magnetization of this thin film. Our results show that one monolayer of iron nitride on Cu(100) is ferromagnetic with a magnetic moment of 1.67 μ B. © 2011 Materials Research Society.
    Citation
    Heryadi, D., & Schwingenschlögl, U. (2011). Structural Properties of Iron Nitride on Cu(100): an Ab-initio Molecular Dynamics study. MRS Proceedings, 1290. doi:10.1557/opl.2011.15
    Publisher
    Cambridge University Press (CUP)
    Journal
    MRS Proceedings
    Conference/Event name
    2010 MRS Fall Meeting
    ISBN
    9781618395054
    DOI
    10.1557/opl.2011.15
    ae974a485f413a2113503eed53cd6c53
    10.1557/opl.2011.15
    Scopus Count
    Collections
    Conference Papers; KAUST Supercomputing Laboratory (KSL); Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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