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• W2056540312 abstract "We investigate magnetic coupling between a monolayer of prototype single-molecule magnets Mn${}_{12}$ and a ferromagnetic Ni(111) substrate through S, using density-functional theory (DFT) and a DFT+$U$ method. Our DFT and DFT+$U$ calculations show that the Mn${}_{12}$ molecules favor antiferromagnetic coupling to the Ni substrate, and that they possess magnetic moments deviated from the magnetic moments of isolated Mn${}_{12}$ molecules. We find that the magnetic easy axis of the Mn${}_{12}$ on Ni (whole system) is dictated by that of the Ni substrate. The antiferromagnetic coupling is, dominantly, caused by superexchange interactions between the magnetic moments of the Mn and the Ni substrate via the S, C, and O anions. Our findings can be observed from x-ray magnetic circular dichroism or scanning tunneling microscopy." @default.
• W2056540312 created "2016-06-24" @default.
• W2056540312 creator A5090717498 @default.
• W2056540312 date "2011-02-28" @default.
• W2056540312 modified "2023-10-16" @default.
• W2056540312 title "Antiferromagnetic coupling of the single-molecule magnet Mn<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow /><mml:mrow><mml:mn>12</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>to a ferromagnetic substrate" @default.
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• W2056540312 doi "https://doi.org/10.1103/physrevb.83.064423" @default.
• W2056540312 hasPublicationYear "2011" @default.
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