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Prediction quantum anomalous Hall Effect on two-dimensional X3Y2 films
Physica E: Low-dimensional Systems and Nanostructures ( IF 3.3 ) Pub Date : 2021-03-26 , DOI: 10.1016/j.physe.2021.114735
Xing-kai Hu , Yong Wang , Ping Li

The study of room temperature magnetic materials containing only p orbitals is a research hotspot in chemistry, physics, spintronics and materials science. Based on first-principles density functional theory together with tight binding methods, we predict a novel group of two dimensional (2D) X3Y2 (X = Na and K, Ydouble bondAs, Sb) lattices which possess quantum anomalous Hall effect (QAH), depending on the p orbitals of Y atoms. Especially, the nontrivial topology band gaps reach up to 112.7 meV for Na3As2 and 196.5 meV for Na3Sb2. The intrinsic QAH effect of X3Y2 have been verified by Chern number (C = 1) and the chiral edge states. We use a tight-binding model to understand the mechanism of QAH. The double exchange between Y anions, using p orbitals of X+ cation as bridges, can be understood the origin of magnetic properties. Besides, the H-terminated Si(111) is a good candidate substrate to support the films without destroying their QAH effect. X3Y2 lattice possesses QAH phase, which indicates it has a promising future in spintronic devices.



中文翻译:

二维X 3 Y 2薄膜的量子异常霍尔效应的预测

仅包含p轨道的室温磁性材料的研究是化学,物理学,自旋电子学和材料科学的研究热点。基于第一原理密度泛函理论和紧密结合方法,我们预测了一组具有量子异常霍尔效应(QAH )的二维(2D)X 3 Y 2(X = Na和K,Y 双键As,Sb)晶格),取决于Y原子p轨道。特别地,对于Na 3 As 2,非平凡的拓扑带隙达到112.7 meV,对于Na 3 Sb 2则达到196.5 meV 。X 3 Y 2的固有QAH效应已经通过Chern数(C = 1)和手性边缘态进行了验证。我们使用紧密绑定模型来了解QAH的机制。使用X +阳离子的p轨道作为桥的Y阴离子之间的两次交换,可以理解为磁性的起源。此外,氢封端的Si(111)是支撑薄膜而不破坏其QAH效应的良好候选衬底。X 3 Y 2晶格具有QAH相,这表明它在自旋电子器件中具有广阔的前景。

更新日期:2021-04-01
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