Electronic and magnetic properties of one dimensional sandwich polymers: [(Ge5)TM]∞ (TM = Ti, V, Cr, Mn, Fe)

Abstract

The electronic and magnetic properties of a series of one-dimensional carbon-free sandwich polymers [(Ge₅)TM]_∞ (TM = Ti, V, Cr, Mn, Fe) are examined, based on first principles calculations. Our results show that all of the five polymers are metallic and magnetic. The polymers [(Ge₅)V]_∞, [(Ge₅)Cr]_∞ and [(Ge₅)Mn]_∞ exhibit antiferromagnetic behavior, and the other two polymers [(Ge₅)Ti]_∞ and [(Ge₅)Fe]_∞ display ferromagnetic spin ordering. It is found that the magnetic moments are mainly contributed by the TM 3d orbitals. It is predicted that the magnetic properties of [(Ge₅)TM]_∞ polymers can be manipulated by the use of different combinations of TM atoms. This system is one of the few carbon-free sandwich polymers which can be used in spintronics. These results may pave the way for further experimental studies on molecular spintronics.