Mi Kexin, Guo Yufeng
State Key Laboratory of Mechanics and Control of Mechanical Structures, MOE Key Laboratory for Intelligent Nano Materials and Devices, College of Aerospace Engineering, Nanjing University of Aeronautics and Astronautics Nanjing 210016 China
RSC Adv. 2023 Mar 14;13(12):8307-8316. doi: 10.1039/d3ra01319g. eCollection 2023 Mar 8.
Our extensive first-principles calculations on magnetic VSe monolayers reveal the curvature-induced periodic fluctuation in the magnetic moments of V atoms and the occurrence of charge density waves for curved VSe monolayers. The bending energies of curved 2H-VSe monolayers increase with increasing curvature but that of curved 1T-VSe monolayers with curvature is not monotonic. The significant periodic magnetic orders in curved VSe monolayers can be attributed to the curvature-induced modification of V-Se bond structure and periodic length variations in V-Se bonds. A phenomenological model is established to describe the relation of the total magnetic moment in one period of a curved VSe monolayer with its curvature radius and the number of hexagonal rings that forms one period. These results unveil the effect of bending deformation on magnetic van der Waals monolayers and provide a possible way to develop functional magnetic devices by mechanical design.
我们对磁性VSe单层进行的广泛第一性原理计算揭示了V原子磁矩中曲率诱导的周期性波动以及弯曲VSe单层中电荷密度波的出现。弯曲的2H-VSe单层的弯曲能量随曲率增加而增加，但弯曲的1T-VSe单层的弯曲能量随曲率变化并非单调。弯曲VSe单层中显著的周期性磁序可归因于曲率诱导的V-Se键结构变化和V-Se键的周期性长度变化。建立了一个现象学模型来描述弯曲VSe单层一个周期内的总磁矩与其曲率半径和构成一个周期的六边形环数量之间的关系。这些结果揭示了弯曲变形对磁性范德华单层的影响，并为通过机械设计开发功能性磁性器件提供了一种可能的途径。
