An insulating and easy magnetization-plane magnet: The DFT + U and constrained electron population study of 1 T-FeCl2

Ya Yang,Yabei Wu,Hailong Yan,Deyang Zhang,Canglong Li,Chen Chen,Jinbing Cheng,Tao Peng,Yang Lu,Yongsong Luo

Computational Materials Science（2024）

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摘要

•The electrons population controlling DFT calculations were performed.•The 1 T-FeCl2 is an insulator confirmed by energy bands.•There is a single dz2 electron occupation in the spin-down channel.•We used linear response method to determinate the Hubbard U value.•The xy-plane of 1 T-FeCl2 is the magnetization easy plane.

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关键词

Density functional theory,Transition metal chloride,Magnetic anisotropy energy,Hubbard U,DFT calculations

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