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中国物理学会期刊

二维铁磁材料Mn2AsSb的本征半金属性及磁学性质研究

The intrinsic half-metallicity and magnetic properties of two-dimensional ferromagnetic material Mn2AsSb

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  • 二维半金属铁磁材料因其独特的物理特性而倍受关注. 本文设计了一种二维Mn2AsSb单层铁磁材料,并基于密度泛函理论和非平衡格林函数方法,系统地研究其本征半金属性和磁学性质. 结果表明,该单层材料具有2.44 eV的自旋能隙,表现出本征半金属性,可在较宽费米窗口(>1.5 eV)内100%自旋极化. 同时,Mn2AsSb单层具有较高的费米速度 (1.13 × 105 m/s)、较大的磁晶各向异性能(0.025-0.35 meV/unit cell)、高的电导率 (~1011 S/cm2)以及较低的吉尔伯特阻尼(2.49× 10-5). 此外,通过自旋极化格林函数方法分析了Mn2AsSb单层的有效交换相互作用,并计算得到了合理的自旋波刚度(92 .73 meV·Å2)和较高的居里温度(263.7 K <Tc<462.4 K ). 因此,Mn2AsSb单层材料具有本征半金属性及优良的磁学性质,展示出在下一代自旋电子器件中的极大应用潜力.

    Two-dimensional half-metallic ferromagnet materials have attracted significant attention because of their fascinating physical properties. Herein, a two-dimensional Mn2AsSb monolayer ferromagnetic material was designed, and its intrinsic half-metallicity and magnetic properties were systematically investigated through density functional theory (DFT) and the nonequilibrium Green’s function (NEGF) method. Research results show that Mn2AsSb monolayer has a spin gap of 2.44 eV, exhibits intrinsic half-metallicity, and can achieve 100% spin-polarization within a wide Fermi window (>1.5 eV). Meanwhile, the Mn2AsSb monolayer has a high Fermi velocity (1.13 × 105 m/s), a large magnetic crystalline anisotropy (0.025-0.35 meV/unit cell), a high electrical conductivity (~1011 S/cm2), and a low Gilbert damping (2.49×10-5). Furthermore, the effective exchange interaction of Mn2AsSb monolayer is explored by using the spin-polarized Green’s function formalism. The calculations give a reasonable spin wave stiffness (92.73 meV·Å2) and a high Curie temperature (263.7 K < Tc < 462.4 K). Therefore, the Mn2AsSb monolayer material has intrinsic half-metallicity and excellent magnetic properties, which demonstrates its promising application prospect in the next generation spintronic devices.

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