Giant magnetic anisotropy in single-molecule magnet with transition-metal adatom

Abstract

Search for single-molecule magnets with large magnetic anisotropy energy (MAE) is of great interest, due to the promising potential of application in molecular spintronics devices. Here, we studied the electronic and magnetic properties of a series of transition metal dithiolenes TM(mnt) 2 , based on first-principles calculations. Although the original TM(mnt) 2 molecules do not exhibit large MAE, they can be engineered by placing an additional TM adatom and large MAE can be achieved. The analysis based on the perturbation theory reveals the origin of the large MAE. Our work paves the way to engineer the MAE in single-molecule magnets.