One-Dimensional Transition Metal-Benzene Sandwich Polymers: Possible Ideal Conductors for Spin Transport

We investigate the electronic and magnetic properties of the proposed one-dimensional transition metal (TM=Sc, Ti, V, Cr, and Mn)-benzene (Bz) sandwich polymers by means of density functional calculations. [V(Bz)]${}_{\mathrm{\infty }}$ is found to be a quasi-half-metallic ferromagnet and half-metallic ferromagnetism is predicted for [Mn(Bz)]${}_{\mathrm{\infty }}$. Moreover, we show that stretching the [TM(Bz)]${}_{\mathrm{\infty }}$ polymers could have dramatic effects on their electronic and magnetic properties. The elongated [V(Bz)]${}_{\mathrm{\infty }}$ displays half-metallic behavior, and [Mn(Bz)]${}_{\mathrm{\infty }}$ stretched to a certain degree becomes an antiferromagnetic insulator. The possibilities to stabilize the ferromagnetic order in [V(Bz)]${}_{\mathrm{\infty }}$ and [Mn(Bz)]${}_{\mathrm{\infty }}$ polymers at finite temperature are discussed. We suggest that the hexagonal bundles composed by these polymers might display intrachain ferromagnetic order at finite temperature by introducing interchain exchange coupling.