Montero Ana M, Guimarães Filipe S M, Lounis Samir
Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszetrum Jülich and JARA, 52425 Jülich, Germany.
Jülich Supercomputing Centre, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany.
J Phys Condens Matter. 2021 Apr 27;33(20). doi: 10.1088/1361-648X/abed64.
Molecular spintronics hinges on the detailed understanding of electronic and magnetic properties of molecules interfaced with various materials. Here we demonstrate withsimulations that the prototypical Co-phthalocyanine (CoPc) molecule can surprisingly develop multi-spin states once deposited on the two-dimensional 2H-NbSelayer. Conventional calculations based on density functional theory (DFT) show the existence of low, regular and high spin states, which reduce to regular and high spins states once correlations are incorporated with a DFT +approach. Depending on, the ground state is either the low spin or high spin state with energy differences affected by the molecular orientation on top of the substrate. Our results are compared to recent scanning probe measurements and motivate further theoretical and experimental studies on the unveiled rich multi-magnetic behavior of CoPc molecule.
分子自旋电子学依赖于对与各种材料界面处分子的电子和磁性特性的详细理解。在此，我们通过模拟证明，典型的钴酞菁（CoPc）分子一旦沉积在二维2H-NbSe层上，就会出人意料地呈现多自旋态。基于密度泛函理论（DFT）的传统计算表明存在低、正则和高自旋态，一旦采用DFT +方法纳入相关性，这些态就会简化为正则和高自旋态。取决于分子在衬底上的取向，基态要么是低自旋态，要么是高自旋态，其能量差会受到影响。我们的结果与最近的扫描探针测量结果进行了比较，并推动了对CoPc分子所展现出的丰富多磁行为的进一步理论和实验研究。
