| 引用本文格式: Zhu Jing-Xin,Guo San-Dong. The study of ferrovalley properties for two-dimensional Janus LuClI [J]. J. At. Mol. Phys., 2025, 42(2): 026005 (in Chinese) 朱靖欣,郭三栋. 二维Janus LuClI的铁谷特性研究 [J]. 原子与分子物理学报, 2025, 42(2): 026005] |
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| 二维Janus LuClI的铁谷特性研究 |
| The study of ferrovalley properties for two-dimensional Janus LuClI |
| 摘要点击 157 全文点击 247 投稿时间：2023-07-04 修订日期：2023-07-26 |
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| DOI编号
10.19855/j.1000-0364.2025.026005 |
| 中文关键词
铁谷材料，压电，第一性原理计算 |
| 英文关键词
ferrovalley materials piezoelectric first-principles calculations |
| 基金项目
西安邮电大学研究生创新基金（批准号：CXJJZL2022015）资助的课题 |
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| 中文摘要
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| 铁谷材料由于其固有的铁磁性质，可以产生自发谷极化，从而实现谷自由度的操纵。不同的谷极化状态为铁谷材料在信息传递领域的应用提供了可能性。在本文的工作中，采用了可靠的第一性原理计算方法，证明了Janus单层LuClI的动力学、力学和热力学稳定性。发现Janus单层LuClI是一种有潜力的铁谷材料，它有着50.927 meV的谷劈裂。当Lu原子磁矩方向（平面外）发生颠倒时，可以实现谷极化翻转。还计算了Janus单层LuClI在布里渊区中的Berry曲率分布，主要集中在-K和K谷，可以实现反常谷霍尔效应。当电子关联强度比较小时，Janus单层LuClI的易磁化轴将指向面内，从而失去自发谷极化。尽管如此，利用应变调控可以使磁化方向从面内转向面外，从而产生谷极化。此外，Janus单层LuClI同时具有面内和面外压电响应，计算得到的面内压电应变系数d11大于大部分已有二维材料的计算值，而面外压电系数d31非常小。这为通过压电效应调控谷载流子提供了可能性。 |
| 英文摘要
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| Due to its inherent ferromagnetic properties, ferrovalley materials can generate spontaneous valley polarization, thus realizing the manipulation of valley degrees of freedom. The different valley polarization states provide the possibility for the application of ferrovalley materials in the field of information transmission. In this work, the dynamic, mechanical and thermal stabilities of Janus monolayer LuClI are proved by using reliable first-principles calculations. Janus monolayer LuClI is found to be a promising ferrovalley material with a valley splitting of 50.927 meV. When the direction of magnetic moment of Lu atom (out-of-plane) is reversed, the valley polarization can be reversed. The Berry curvature distributions of Janus monolayer LuClI in Brillouin zone are also calculated, and they are mainly concentrated in the -K and K valleys, which indicates that the anomalous valley Hall effect can be realized in LuClI monolayer. When the strength of electronic correlation is small, the easy magnetization axis of Janus monolayer LuClI will become in-plane, thus losing the spontaneous valley polarization. Nevertheless, the direction of magnetization can be shifted from in-plane to out-of-plane by using strain regulation, which can result in valley polarization. In addition, Janus monolayer LuClI has both in-plane and out-of-plane piezoelectric responses. The calculated in-plane piezoelectric strain coefficient d11 is larger than that of most existing two-dimensional materials, while the out-of-plane piezoelectric coefficient d31 is very small. This provides possibility to regulate valley carriers by piezoelectric effect. |
