近日，新能源材料计算模拟中心团队成员陈铜副教授在ElsevierLtd的Vacuum期刊(IF:2.906，材料科学领域SCI2区)发表题目为 “Investigation of the electronic and magnetic properties of low-dimensional FeCl2 derivatives by first-principles calculations” 的学术论文，揭示了应力调控T-FeCl2的半金属特性以及不同宽度与不同边界的T-FeCl2纳米带的电子结构特性研究。本论文由陈铜副教授（通讯作者）指导2017级本科生朱宇源(第一作者)完成，江西理工大学为论文第一单位。
In this paper, the electronic properties of the stable half-metallicity of a 2D trigonal FeCl2 (T-FeCl2) nanosheets under external stress, magnetic modulation of electronic structures of quasi one-dimensional (1D) T-FeCl2 nanoribbons were calculated by the first-principle method. The calculated band structures show that the half-metallicity of a 2D T-FeCl2 nanosheet is dynamically stable and isotropic, and its half-metallicity is always presented in different structures as stress gradually increases along the armchair and zigzag directions. Meanwhile, the spin-dependent band structures of quasi-1D T-FeCl2 nanoribbons with diverse boundaries and distinct magnetic states show metallic, half-metallic or semiconductor characteristics. Most nanoribbons we consider were half-metallic in the ferromagnetic state, except for the nanoribbons with a width of 10 and both edges bounded by Cl atoms, which were metallic. Depending on nanoribbon width, the nanoribbons with Cl atoms on both edges showed semiconducting behavior along with oscillating band gaps in the nonmagnetic state, and metallic or half-metallic behavior in the antiferromagnetic state. The total energies revealed that the ferromagnetic state was the ground state of the FeCl2 nanoribbons with Cl on both edges. These extraordinary electronic structures indicate the promise of T-FeCl2 for use in spintronic devices.
全文链接：https://www.sciencedirect.com/science/article/abs/pii/S0042207X20305534
