First-principle study on electronic structure and magnetic properties of organic transition metal compound: Trans-tetrachloro-bis-(pyridine)-rhenium

The electronic structure and magnetic properties of the trans-tetrachloro-bis-(pyridine)-rhenium compound with the Re atom as the metallic magnetic center, were studied using the full potential linearized augmented plane wave method (FP-LAPW) within the density functional theory. The calculated total energies revealed that the compound has a stable antiferromagnetic (AFM) ground state, which is in agreement with the experiment. The band structure of the compound has a semiconductor character. The calculated magnetic moment per molecule is 3.00 μB, the magnetic moments are mainly from the Re atoms with a 5d3 electronic configuration. The AFM interaction between ferromagnetically coupled Re atom layers passes through the p orbitals of the Cl ligands near Re atoms.