Electronic and magnetic properties of metal–organic polymers with 4d and 5d-transition metal ions

International audienceThe electronic and magnetic properties of one-dimensional polymers of zwitterionic quinone (ZQ) molecules with 4d and 5d transition metals (TM) are studied using density functional calculations. We present the results of first-principle calculations for the electronic and magnetic properties, including the magnetic anisotropy energy (MAE) of selected 4d- and 5d-ZQ polymers, using the Vienna Ab-initio Simulation Package (VASP). In particular, a pronounced magnetic character is found for TM-ZQ polymers with the TM ions Mo, Ru, Rh, Ag, Re, and Ir, having local magnetic moments between 1 and 4 μB and ferromagnetic or antiferromagnetic nearest neighbor exchanges. The large values of spin–orbit coupling lead to high magnetic anisotropy energies (MAE) especially for Rh-ZQ and Re-ZQ, exceeding the MAE of its 3d counterparts considerably. All investigated TM-ZQ polymer chains were found to be spin-polarized semiconductors, which make them, together with the high MAE, excellent candidate materials for spintronic