NAST: Nonadiabatic Statistical Theory Package for Predicting Kinetics of Spin-Dependent Processes

Strong Relativistic Effects in Lanthanide-Based Single-Molecule Magnets

“…The design of new lanthanide-based single-molecule magnets (Ln-based SMMs) − is a very active field of research driven by their potential applications in spintronics ,, and high-density information storage. , Magnetic properties of Ln-based SMMs arise from the large electron spin (S) and orbital angular momentum (L) of lanthanide ions. The strong spin–orbit coupling (SOC) − combines S and L into the total angular momentum (pseudospin) J that defines magnetization of SMMs. To be useful for practical applications, an SMM must be characterized by slow relaxation of magnetization (long pseudospin relaxation time), which requires a strong anisotropy of the crystal field around Ln ion and a minimal coupling between the pseudospin and molecular vibrations. , Therefore, the design strategy of Ln-based SMMs involves developing ligands that would produce a strong anisotropic environment and reduce couplings between the spin and vibrational states of the resulting complex.…”