论文标题
CRI $ _3 $ honeycomb Ferromagnet的旋转激发光谱中差距的第一原理研究
First-principles study of the gap in the spin excitation spectrum of the CrI$_3$ honeycomb ferromagnet
论文作者
论文摘要
在CRI $ _3 $ QUASI-2D单晶的自旋兴奋光谱中观察到的间隙的性质仍然存在争议。我们基于时间依赖性密度官能扰动理论执行第一原理计算，该理论表明观察到的间隙是由自旋轨道和层间相互作用效应的组合引起的。前者引起了导致其存在的各向异性自旋旋转相互作用，而后者由于它们引起的平面晶格畸变而从布里鲁因区域的K点位移，均决定了其幅度，又增强了它的幅度，并且基于实验的工作，也是基于lattice lattice模型的一致的。
The nature of the gap observed at the zone border in the spin-excitation spectrum of CrI$_3$ quasi-2D single crystals is still controversial. We perform first-principles calculations based on time-dependent density-functional perturbation theory, which indicate that the observed gap results from a combination of spin-orbit and inter-layer interaction effects. The former give rise to the anisotropic spin-spin interactions that are responsible for its very existence, while the latter determine both its displacement from the K point of the Brillouin zone due to the in-plane lattice distortions induced by them, and an enhancement of its magnitude, in agreement with experiments and previous theoretical work based on a lattice model.
