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    First-principles modeling of magnetic misfit interfaces

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    First-principles modeling of magnetic misfit interfaces.pdf
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    Type
    Article
    Authors
    Grytsyuk, Sergiy cc
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2013-10-16
    Permanent link to this record
    http://hdl.handle.net/10754/315770
    
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    Abstract
    We investigate the structural and magnetic properties of interfaces with large lattice mismatch, choosing Pt/Co and Au/Co as prototypes. For our first-principles calculations, we reduce the lattice mismatch to 0.2% by constructing Moiré supercells. Our results show that the roughness and atomic density, and thus the magnetic properties, depend strongly on the substrate and thickness of the Co slab. An increasing thickness leads to the formation of a Co transition layer at the interface, especially for Pt/Co due to strong Pt-Co interaction. A Moiré supercell with a transition layer is found to reproduce the main experimental findings and thus turns out to be the appropriate model for simulating magnetic misfit interfaces.
    Citation
    Grytsyuk S, Schwingenschlögl U (2013) First-principles modeling of magnetic misfit interfaces. Phys Rev B 88. doi:10.1103/PhysRevB.88.165414.
    Publisher
    American Physical Society (APS)
    Journal
    Physical Review B
    DOI
    10.1103/PhysRevB.88.165414
    Additional Links
    http://link.aps.org/doi/10.1103/PhysRevB.88.165414
    ae974a485f413a2113503eed53cd6c53
    10.1103/PhysRevB.88.165414
    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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