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000022670 1001_ $$0P:(DE-HGF)0$$aChoi, Y.-K.$$b0
000022670 245__ $$aWeak antiferromagnetic superexchange interaction in fcc C60Hn
000022670 260__ $$aCollege Park, Md.$$bAPS$$c2012
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000022670 500__ $$3POF3_Assignment on 2016-02-29
000022670 500__ $$aThis work was supported by National Research Foundation of Korea (NRF) grant funded by the Korean Government (NRF-2011-0015754). The calculations were performed by KISTI supercomputing center through the strategic support program (KSC-2011-C3-08) for the supercomputing application research.
000022670 520__ $$aA recent density-functional calculation for fcc C60Hn (n = odd) [ K.W. Lee and C. E. Lee, Phys. Rev. Lett. 106, 166402 (2011)] proposed the existence of Stoner ferromagnetism based on an itinerant band model. However, our density-functional calculation shows that the antiferromagnetic (AFM) configuration is slightly more stable than the ferromagnetic (FM) one. This preference for antiferromagnetism over ferromagnetism is analogous to the case of a dimer (C60H)(2), where each C60H is spin polarized by an intramolecular exchange and the two magnetic moments are antiferromagnetically coupled with each other. The results demonstrate that the underlying mechanism of the magnetic order in fcc C60Hn is associated with the AFM superexchange between the magnetic moments created by H dopants.
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