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    Formation dynamics of FeN thin films on Cu(100)

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    Type
    Article
    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
    2012-01
    Permanent link to this record
    http://hdl.handle.net/10754/562046
    
    Metadata
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    Abstract
    To investigate the structural and magnetic properties of thin films of FeN we have performed ab initio molecular dynamics simulations of their formation on Cu(100) substrates. The iron nitride layers exhibit a p4gm(2 × 2) reconstruction and order ferromagnetically in agreement with experiment. We establish the dynamics and time scale of the film formation as a function of the film thickness. The process is split in two phases: formation of almost flat FeN layers and optimization of the distance to the substrate. Our calculated magnetic moments are 1.67 μ B, 2.14 μ B, and 2.21 μ B for one, two, and three monolayers of iron nitride. © 2011 Elsevier B.V. All rights reserved.
    Citation
    Heryadi, D., & Schwingenschlögl, U. (2012). Formation dynamics of FeN thin films on Cu(100). Chemical Physics Letters, 523, 78–82. doi:10.1016/j.cplett.2011.12.029
    Publisher
    Elsevier BV
    Journal
    Chemical Physics Letters
    DOI
    10.1016/j.cplett.2011.12.029
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.cplett.2011.12.029
    Scopus Count
    Collections
    Articles; 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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