Ising ferromagnetism and robust half-metallicity in two-dimensional honeycomb-kagome Cr2O3 layer
Ising ferromagnetism and robust half-metallicity in two-dimensional honeycomb-kagome Cr2O3 layer
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DOI：
10.1038/s41699-020-00174-0
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发表时间：
2020-11-09
影响因子：
9.7
通讯作者：
Ono, Tomoya
中科院分区：
文献类型：
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作者：
Hashmi, Arqum;Nakanishi, Kenta;Ono, Tomoya
与目前对二维（2D）材料的研究主要集中在石墨烯和过渡金属二硫属化物类结构相比，对2D过渡金属氧化物的研究很少。通过使用从头计算沿着沿Monte Carlo模拟和非平衡绿色函数方法，我们证明了过渡金属氧化物单层（ML）的Cr2 O3是下一代自旋电子学应用的理想候选人。二维Cr_2O_3具有蜂窝-kagome晶格，在费米能级附近狄拉克和强关联费米子共存。此外，自旋交换耦合常数显示Cr原子之间的强铁磁（FM）相互作用。Cr2 O3 ML具有稳健的半金属行为，具有类似于3.9 eV的大自旋隙和足够的居里温度。有趣的是，观察到一个巨大的垂直磁晶各向异性能量类似于0.9毫电子伏的内在伊辛FM特性。最值得注意的是，非平衡绿色函数计算表明，Cr2 O3 ML具有良好的自旋过滤效果。
In contrast to the current research on two-dimensional (2D) materials, which is mainly focused on graphene and transition metal dichalcogenide-like structures, studies on 2D transition metal oxides are rare. By using ab initio calculations along with Monte Carlo simulations and nonequilibrium Green's function method, we demonstrate that the transition metal oxide monolayer (ML) of Cr2O3 is an ideal candidate for next-generation spintronics applications. 2D Cr2O3 has honeycomb-kagome lattice, where the Dirac and strongly correlated fermions coexist around the Fermi level. Furthermore, the spin exchange coupling constant shows strong ferromagnetic (FM) interaction between Cr atoms. Cr2O3 ML has a robust half-metallic behavior with a large spin gap of similar to 3.9 eV and adequate Curie temperature. Interestingly, an intrinsic Ising FM characteristic is observed with a giant perpendicular magnetocrystalline anisotropy energy of similar to 0.9 meV. Most remarkably, nonequilibrium Green's function calculations reveal that the Cr2O3 ML exhibits an excellent spin filtering effect.