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关于3D过渡金属原子吸附SnSSe单层的磁性和电子结构的第一原则研究

Bin Xu¹, Cheng Qian¹, Zheng Wang¹

¹North China University of Water Resources and Electric Power, Zhengzhou 450046, China. hnsqxb@163.com.

Physical chemistry chemical physics : PCCP

|January 17, 2024

概括

这项研究探讨了SnSSe单层上过渡金属的磁性特性. 一些金属会诱导磁性,这对于自旋电子学和磁性记忆应用至关重要.

科学领域:

凝聚物质物理学凝聚物质物理学
材料科学材料科学材料科学
计算化学计算化学

背景情况:

单层SnSSe是一种新的2D材料,具有潜在的电子应用.
了解吸附元素的磁性特性是设计新功能材料的关键.

研究的目的:

研究3D过渡金属 (TMs) 在单层SnSSe.Se上吸附的电子结构和磁性特性.
为了确定这些系统的磁矩,磁性异构性和结合能量.
评估TM-adsorbed SnSSe在旋转电子和磁性存储器件中的潜力.

主要方法:

运用第一原则计算来模拟TM吸附在SnSSe.se上的情况.
计算包括电子结构,磁矩,磁性异性质能量 (MAE) 和结合能.

主要成果:

在吸附时,Sc,Ti,V,Cu和Zn没有显示任何磁矩.
Cr,Mn,Fe,Co和Ni的磁矩在1.0至3.0μB之间.
MAE计算显示了S侧和Se侧吸附之间的显著差异,V (S侧) 显示最大的MAE (8.277 meV f.u.−1) 和Co (Se侧) 最小的 (-0.673 meV f.u.−1).
所有被吸附的TM都显示出稳定的结合能.

结论:

特定的3D过渡金属的吸附可以在单层SnSSe.Se中诱导可调节的磁性特性.
观测到的磁性行为,包括在平面内和垂直的磁性异构性,突出了这些系统的潜力.
TM-adsorbed SnSSe单层显示出用于自旋电子和磁性数据存储的应用的希望.

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