Electrostatic Spin Crossover and Concomitant Electrically Operated Spin Switch Action in a Ti-Based Endohedral Metallofullerene Polymer

Abstract

Herein, we predict that a 1D chain of Ti@C(32) - C(2) - Ti@C(32) (TEMF) will act as a spin switch in the presence of an electric field. The spin resolved density of states analyses reveal that, surprisingly, both the low- and high-spin states of TEMF are half-metal; however, the metallic density of states comes from the opposite spin channels of the two spin states. More remarkably, it is found that the electric field driven spin crossover between the low and high state in TEMF is achievable at field strength 1.04 V/nm, which eventually leads to the realization of the first ever electrically operated spin switch device.