First-Principles Study of the Ultrafast, Laser-Induced Spin Transferability in the Multi-center Magnetic Cluster Ni3Na2

Abstract

Using a full ab initio method, based on quantum chemical wave function methods with the inclusion of spin-orbit coupling and a static external magnetic field, we investigate the laser-induced, ultrafast spin transfer in the three-magnetic-center cluster Ni3Na2 under various static distortions. In this manuscript we study and identify three important factors, i.e. the interatomic distances, the number of bridging atoms, and the spin direction, in order to obtain a series of rules of thumb. It is found that the spin transfer between Ni atoms mainly depends on the number of Na atoms and the spin direction on the Ni atoms, and only the scenarios between Ni2 and Ni3 atoms with the spin direction at Ni3 atom along the x and z axes can be achieved.