School of Electronic Engineering, Bangor University, Bangor LL57 1UT, UK.
Phys Chem Chem Phys. 2018 Dec 5;20(47):29826-29832. doi: 10.1039/c8cp05337e.
We investigate the spin-dependent electronic and transport properties of armchair graphene nanoribbons including spin-orbit coupling due to the presence of nickel and iridium adatoms by using ab initio calculations within the spin-polarized density functional theory and non-equilibrium Green's function formalism. Our results indicate that the intensity of the spin-flip precession is a direct consequence of the relaxed adsorption sites of the adatoms. We point out that d orbitals of Ni and Ir result in strong dependence on the spin-conserved and spin-flip transmission probabilities. In particular, we show that the presence of spin-orbit coupling can lead to an enhancement of the transmission probabilities especially around resonances arising due to weak coupling with specific orbitals.
我们通过使用基于自旋极化密度泛函理论和非平衡格林函数形式的从头计算方法,研究了包括由于镍和铱 adatoms 的存在而引起的自旋轨道耦合在内的扶手椅型石墨烯纳米带的自旋相关电子和输运性质。我们的结果表明,自旋翻转进动的强度是 adatoms 的松弛吸附位的直接结果。我们指出,Ni 和 Ir 的 d 轨道对自旋守恒和自旋翻转透射概率有很强的依赖性。特别是,我们表明,自旋轨道耦合的存在可以导致透射概率的增强,特别是在由于与特定轨道的弱耦合而产生的共振附近。