Weak antiferromagnetic superexchange interaction in fcc C60Hn

摘要: 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 shows that antiferromagnetic (AFM) configuration is slightly more stable than ferromagnetic (FM) one. This preference antiferromagnetism over analogous to case a dimer (C${}_{60}$H)${}_{2}$, where each C${}_{60}$H spin polarized by intramolecular exchange two magnetic moments are antiferromagnetically coupled with other. The results demonstrate underlying mechanism order in associated AFM superexchange between created H dopants.