Weak antiferromagnetic superexchange interaction in fcc C60Hn

Yun-Ki Choi, Jun-Hyung Cho, Biplab Sanyal, Gustav Bihlmayer
2012 Physical Review B  
A recent density-functional calculation for fcc C 60 H n (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 (C 60 H) 2 , where each C 60 H is spin
more » ... each C 60 H 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 C 60 H n is associated with the AFM superexchange between the magnetic moments created by H dopants.
doi:10.1103/physrevb.86.081415 fatcat:4ixr7746jndy7o3ahzptn67tam