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

Yang，Ya1,2; Wu，Yabei4; Yan，Hailong1,2; Zhang，Deyang1,2; Li，Canglong1,2; Chen，Chen1,2; Cheng，Jinbing3; Peng，Tao1,2; Lu，Yang1,2; Luo，Yongsong1,2,3

2024-01-30

10.1016/j.commatsci.2023.112752

Computational Materials Science   影响因子和分区

0927-0256

The 1 T-FeCl, as a typical and important 2D magnetic system, has attracted much attention. However, there are some debates on its ground-state and magnetic properties. We use the first-principles calculations based on the density functional theory to study the electronic structures and magnetic properties of 1 T-FeCl. The linear response method was used to determinate the Hubbard U value as 5.467 eV. The electrons population controlling method was adopted to evident the system was fully filled in spin-up channel and d single occupied in spin-down channel insulator. Further analysis of the total energy with the second-order perturbation theory confirmed the xy-plane is the magnetization easy plane, and the z axis is the magnetization hard axis. The weak ferromagnetic order was confirmed by energy-mapping and Monte Carlo simulations. Our results clarified the unique properties of 1 T-FeCl and deepen the understanding of the 2D magnetism.

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

EI

英语

其他

MATERIALS SCIENCE

2-s2.0-85180951152

Scopus

1.College of Physics and Electronic Engineering,Xinyang Normal University,Xinyang,464000,China
2.Key Laboratory of Microelectronics and Energy of Henan Province,Xinyang Normal University,Xinyang,464000,China
3.Henan International Joint Laboratory of MXene Materials Microstructure,College of Physics and Electronic Engineering,Nanyang Normal University,Nanyang,473061,China
4.Department of Materials Science and Engineering,Southern University of Science and Technology,Shenzhen,Guangdong,518055,China

Yang，Ya,Wu，Yabei,Yan，Hailong,et al. An insulating and easy magnetization-plane magnet: The DFT + U and constrained electron population study of 1 T-FeCl2[J]. Computational Materials Science,2024,233.

Yang，Ya.,Wu，Yabei.,Yan，Hailong.,Zhang，Deyang.,Li，Canglong.,...&Luo，Yongsong.(2024).An insulating and easy magnetization-plane magnet: The DFT + U and constrained electron population study of 1 T-FeCl2.Computational Materials Science,233.

Yang，Ya,et al."An insulating and easy magnetization-plane magnet: The DFT + U and constrained electron population study of 1 T-FeCl2".Computational Materials Science 233(2024).