二维铁弹性和铁磁性NiOX (X = Cl和Br) 具有半金属性和高基里温度
Gang Xiao1, Wen-Zhi Xiao1, Ying-Xue Feng1
1School of Computational Science and Electronics, Hunan Institute of Engineering, Xiangtan 411104, China. xiaowenzhi@hnie.edu.cn.
Nanoscale
|October 31, 2023
概括
研究人员发现了新的2D多铁材料,NiOCl和NiOBr. 这些材料具有很高的铁磁性和铁弹性,使它们成为先进的纳米级自旋电子设备的有希望的产品.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 纳米技术纳米技术
背景情况:
- 二维 (2D) 多铁材料很少见,但由于半金属性和高库里温度等特性,对纳米级的自旋电子设备至关重要.
- 现有的二维多铁材料往往缺乏所需性质的组合,限制了它们的应用潜力.
研究的目的:
- 为了识别和表征新的,稳定的2D多铁材料.
- 探索新的NiOX (X = F,Cl,Br) 单层在旋转电子应用中的潜力.
主要方法:
- 密度函数理论 (DFT) 的计算.
- 材料发现的进化算法.
- 分析能量,动力学,热力学和机械稳定性.
主要成果:
- 确定了稳定的2D NiOX 单层 (NiOF,NiOCl,NiOBr).
- NiOF是一种反铁磁半导体;NiOCl和NiOBr是半金属铁磁体,具有高基里温度 (671 K和692 K).
- NiOCl和NiOBr表现出显著的铁弹性和磁弹性合,磁性轻轴与格子方向相连.
结论:
- 由于其结合性质,NiOCl和NiOBr单层是未来纳米设备的有希望的候选者.
- 鉴定到的材料为在二维系统中探索多铁体现象提供了一个新的平台.
- 在NiOCl和NiOBr中磁性和格子结构之间的强合为新型设备功能开辟了道路.
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