Flat-Band Ferromagnetism in Organic Polymers Designed by a Computer Simulation

Details Flat-Band Ferromagnetism in Organic Polymers Designed by a Computer Simulation Flat-Band Ferromagnetism in Organic Polymers Designed by a Computer Simulation

2003-08-08

arxiv.org/abs/cond-mat/0308154v1

Physics

Condensed Matter

Materials Science

11 pages, 13figures

Scientific paper

10.1103/PhysRevB.68.174419

By coupling a first-principles, spin-density functional calculation with an exact diagonalization study of the Hubbard model, we have searched over various functional groups for the best case for the flat-band ferromagnetism proposed by R. Arita et al. [Phys. Rev. Lett. {\bf 88}, 127202 (2002)] in organic polymers of five-membered rings. The original proposal (poly-aminotriazole) has turned out to be the best case among the materials examined, where the reason why this is so is identified here. We have also found that the ferromagnetism, originally proposed for the half-filled flat band, is stable even when the band filling is varied away from the half-filling. All these make the ferromagnetism proposed here more experimentally inviting.

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