Possibility of a ferromagnetic and conducting metal-organic network

Abstract

In this paper, we present first principles calculations based on the spin-polarized generalized gradient approximation with on-site Coulomb repulsion term (SGGA + U), to explore the electronic and magnetic properties of the novel planar metal-organic networks TM-Pc and TM-TCNB (where TM means a transition metal of the 3d series: Ti, V, Cr, …, or Zn, Pc - Phthalocyanine, and TCNB - Tetracyanobenzene) as free-standing sheets. This work is an extension of two earlier research works dealing with the Mn (Mabrouk et al., 2015) and Fe (Mabrouk et al., 2017) cases. Our theoretical investigations demonstrate that TM-Pc are more stable than TM-TCNB. Our results unveil that all the TM-Pc frameworks have an insulating behavior with the exception of Mn-Pc which is half-metallic and favor antiferromagnetic order in the case of our magnetic systems except for V-Pc which is ferromagnetic. In contrast, the TM-TCNB networks are metallic at least in one spin direction and exhibit long-range ferromagnetic coupling in case for magnetic structures, which represent ideal candidates and an interesting prospect of unprecedented applications in spintronics. In addition, these results may shed light to achieve a new pathway on further experimental research in molecular spintronics.