First-Principles Study of the Ultrafast, Laser-Induced Spin Transferability in the Multi-center Magnetic Cluster Ni3Na2
First-Principles Study of the Ultrafast, Laser-Induced Spin Transferability in the Multi-center Magnetic Cluster Ni3Na2
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DOI：
10.1007/s10948-012-2000-8
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发表时间：
2013-05
影响因子：
1.8
通讯作者：
Hongping Xiang;G. Lefkidis;W. Hübner
中科院分区：
文献类型：
--
作者：
Hongping Xiang;G. Lefkidis;W. Hübner
我们采用完全从头计算的方法，基于包含自旋轨道耦合和静态外部磁场的量子化学波函数方法，研究了在各种静态畸变下激光诱导的三磁中心团簇 Ni3Na2 中的超快自旋转移。在这篇手稿中，我们研究并确定了三个重要因素，即原子间距离、桥接原子数量和自旋方向，以获得一系列经验法则。研究发现，Ni原子之间的自旋转移主要取决于Na原子的数量和Ni原子的自旋方向，只有Ni2和Ni3原子之间的自旋方向沿x和za轴的情况才能实现。
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 Ni3Na2under 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 thexandzaxes can be achieved.