石墨烯氮化双空位中铼原子的工程磁各向异性

Engineering Magnetic Anisotropy of Rhenium Atom in Nitrogenized Divacancy of Graphene.

作者信息

Liu Honglei, Ji Guangtian, Ge Pingji, Ge Guixian, Yang Xiaodong, Zhang Jinli

机构信息

Key Laboratory for Green Processing of Chemical Engineering of Xinjiang Bingtuan, School of Chemistry and Chemical Engineering, Shihezi University, Shihezi 832003, China.

Xinjiang Production & Construction Corps Key Laboratory of Advanced Energy Storage Materials and Technology and Department of Physics, College of Science, Shihezi University, Shihezi 832003, China.

出版信息

Nanomaterials (Basel). 2023 Feb 23;13(5):829. doi: 10.3390/nano13050829.

DOI:10.3390/nano13050829

PMID:36903707

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10004848/

Abstract

The effects of charging on the magnetic anisotropy energy (MAE) of rhenium atom in nitrogenized-divacancy graphene (Re@NDV) are investigated using density functional theory (DFT) calculations. High-stability and large MAE of 71.2 meV are found in Re@NDV. The more exciting finding is that the magnitude of MAE of a system can be tuned by charge injection. Moreover, the easy magnetization direction of a system may also be controlled by charge injection. The controllable MAE of a system is attributed to the critical variation in d and d of Re under charge injection. Our results show that Re@NDV is very promising in high-performance magnetic storage and spintronics devices.

摘要

利用密度泛函理论（DFT）计算研究了充电对氮化双空位石墨烯（Re@NDV）中铼原子磁各向异性能量（MAE）的影响。在Re@NDV中发现了71.2毫电子伏特的高稳定性和大MAE。更令人兴奋的发现是，系统的MAE大小可以通过电荷注入来调节。此外，系统的易磁化方向也可以通过电荷注入来控制。系统的可控MAE归因于电荷注入下Re的d和d的临界变化。我们的结果表明，Re@NDV在高性能磁存储和自旋电子器件方面非常有前景。