FlatBand Ferromagnetism in Organic Polymers Designed by a Computer Simulation.pdfVIP

Flat-Band Ferromagnetism in Organic Polymers Designed by a Computer Simulation Yuji Suwa,1 Ryotaro Arita,2 Kazuhiko Kuroki,3 and Hideo Aoki2 1Advanced Research Laboratory, Hitachi Ltd., Hatoyama, Saitama 350-0395, Japan 2Department of Physics, University of Tokyo, Hongo, Tokyo 113-0033, Japan 3Department of Applied Physics and Chemistry, University of Electro-Communications, Chofu, Tokyo 182-8585, Japan 3 (Dated: February 2, 2008) 0 0 By coupling a first-principles, spin-density functional calculation with an exact diagonalization 2 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. 88, 127202 (2002)] in g organic polymers of five-membered rings. The original proposal (poly-aminotriazole) has turned out u to be the best case among the materials examined, where the reason why this is so is identified here. A 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 8 proposed here more experimentally inviting. ] i PACS numbers: 75.10.Lp, 71.20.Rv, 71.10Fd c s - l I. INTRODUCTION textbooks, since the magnetism occurs when the transfer r t between different sites is finite. m. Materials design to realize desired prope