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First-principles modeling of magnetic misfit interfaces.pdf
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ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2013-10-16Permanent link to this record
http://hdl.handle.net/10754/315770
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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 BAdditional Links
http://link.aps.org/doi/10.1103/PhysRevB.88.165414ae974a485f413a2113503eed53cd6c53
10.1103/PhysRevB.88.165414