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arXiv 2103.16741cond-mat.mtrl-sci
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二维金属有机晶格中的自发谷极化

Spontaneous valley polarization in 2D organometallic lattice

Rui Peng, Zhonglin He, Qian Wu, Ying Dai, Baibiao Huang, Yandong Ma

摘要:

表现出自发谷极化的2D铁谷材料在本质上是有趣的,并且实际上吸引人的是用于谷电子器件。通常,二维铁谷材料的研究主要集中在无机体系,严重遭受面内磁化。在这里,我们交替地通过kp模型分析和高通量第一性原理计算表明,理想的自发谷极化存在于二维金属有机晶格中。我们探索了由六方晶格中的(准)平面分子和过渡金属原子组成的有机2D铁谷材料的设计原理,并确定了12个有希望的候选者。这些系统具有铁磁或反铁磁半导体状态,重要的是它们表现出强大的面外磁化。自旋与谷的相互作用以及过渡金属原子的强自旋轨道耦合保证了这些体系中自发的谷极化,促进了反常谷霍尔效应的产生。我们的发现大大拓宽了铁谷物理学的科学和技术影响。

英文摘要:

2D ferrovalley materials that exhibit spontaneous valley polarization are both fundamentally intriguing and practically appealing to be used in valleytronic devices. Usually, the research on 2D ferrovalley materials is mainly focused on inorganic systems, severely suffering from in-plane magnetization. Here, we alternatively show by kp model analysis and high-throughput first-principles calculations that ideal spontaneous valley polarization is present in 2D organometallic lattice. We explore the design principle for organic 2D ferrovalley materials composed of (quasi-)planer molecules and transition-metal atoms in hexagonal lattice, and identify twelve promising candidates. These systems have a ferromagnetic or antiferromagnetic semiconducting state, and importantly they exhibit robust out-of-plane magnetization. The interplay between spin and valley, together with strong spin-orbit coupling of transition-metal atoms, guarantee the spontaneous valley polarization in these systems, facilitating the anomalous valley Hall effect. Our findings significantly broaden the scientific and technological impact of ferrovalley physics.

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