Engineering Magnetic Anisotropy of Rhenium Atom in Nitrogenized Divacancy of Graphene

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

doi:10.3390/nano13050829

Engineering Magnetic Anisotropy of Rhenium Atom in Nitrogenized Divacancy of Graphene

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

Authors

Honglei Liu^{1

2}, Guangtian Ji², Pingji Ge², Guixian Ge², Xiaodong Yang², Jinli Zhang^{1

3}

Affiliations

¹ Key Laboratory for Green Processing of Chemical Engineering of Xinjiang Bingtuan, School of Chemistry and Chemical Engineering, Shihezi University, Shihezi 832003, China.
² 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.
³ School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China.

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_z² and d_yz of Re under charge injection. Our results show that Re@NDV is very promising in high-performance magnetic storage and spintronics devices.

Keywords: density functional calculations; electronic properties; magnetic anisotropy.

Abstract

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