First-principles modelling of spin transfer and magnetism at photo-excited two-dimensional magnets and van der Waals heterostructures

最近二维（2D）磁体和相关的范德华（vdW）异质结构的发现使人们对它们在原子尺度上操纵自旋或磁性的潜力感到非常兴奋。光驱动二维磁和vdW异质结构为探索新的物理和自旋电子应用提供了超快和非接触可调性的可能性。该项目的目的是揭示光诱导层间自旋转移的微观机制，并基于实时时变密度泛函理论探索各种2D磁体和vdW异质结构的超快光控磁性能。首先研究二维磁体和vdW异质结构的基态性质，包括结构、电子、磁性和光学性质。然后，我们将对光激发vdw耦合磁界面中层间超快自旋相关电荷转移过程有一个基本的理解，特别关注磁序和自旋轨道耦合的作用。同时，我们将在一些选定的磁性vdW系统中探索超快光诱导磁化方向的切换以及铁磁态和反铁磁态之间的层间磁耦合。此外，通过层间旋转和平移的堆叠顺序对二维磁体和vdW异质结构的光致动力学的影响将被特别研究。

The recent discovery of two-dimensional (2D) magnets and the related van der Waals (vdW) heterostructures has generated a great deal of excitement over their potential for manipulation of spin or magnetism at the atomistic scale. Optically driving 2D magnetic and vdW heterostructures offer the possibility of ultrafast and noncontact tunability for exploring new physics and spintronic applications. The aim of the project is to unravel the microscopic mechanisms of photo-induced interlayer spin transfer, and explore ultrafast optical control magnetic properties in a large variety of 2D magnets and vdW heterostructures based on real-time time-dependent density functional theory. The ground-state properties of 2D magnets and vdW heterostructures, including structure, electronic, magnetic and optical properties will firstly be investigated. Then, we will develop a fundamental understanding for the interlayer ultrafast spin-dependent charge transfer process in photo-excited vdW-coupled magnetic interface with specific focus on the role of magnetic order and of spin-orbital coupling. In parallel, we will explore ultrafast light-induced switching of magnetization direction and interlayer magnetic coupling between ferromagnetic and antiferromagnetic states in some selected magnetic vdW system. Furthermore, the influence of stacking order through rotation and translation between the layers on the light-induced dynamics of 2D magnets and vdW heterostructures will be examined in particular.