On the Control of Magnetic Anisotropy through an External Electric Field

The effect of an external electric field on the magnetic anisotropy of a single-molecule magnet has been investigated, for the first time, with the help of DFT. The application of an electric field can alter the magnetic anisotropy from easy-plane to easy-axis type. Excitation analysis per-formed through time-dependent DFT predicts that the external electric field facilitates metal to pi-acceptor ligand charge transfer, leading to uniaxial magnetic anisotropy and concomitant spin Hall effect in a single molecule.