铁磁过渡金属中含有合物-酸的ɛ
Zengyao Wang1, Qingyun Wu2, Lei Shen1,3
1Engineering Science Programme, College of Design and Engineering, National University of Singapore, Singapore 117575, Singapore.
概括
这项研究探讨了与3D过渡金属合的形酸的磁性特性. 添加的酸显示了最高的基里温度,表明磁性应用的潜力.
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
- 计算化学的计算化学
背景情况:
- 已经合成或预测了二维 (2D) 全,包括的黑色α-phosphorene,的蓝色β-phosphorene和的epsilon-phosphorene.
- 了解这些材料的磁性和电子性质对于开发新型电子和自旋电子设备至关重要.
研究的目的:
- 系统地研究与3D过渡金属 (TM) 合的形酸的磁性特性.
- 为了评估这些兴奋剂材料的气体感应能力.
- 为了确定spintronic应用的有前途的候选人.
主要方法:
- 第一个原则计算.
- 非平衡的格林函数 (NEGF) 形式主义.
- 基于密度函数理论 (DFT) 的模拟.
主要成果:
- 3d过渡金属剂对epsilon-phosphorene网格具有强烈的结合.
- 用Sc,Ti,V,Cr,Mn,Fe和Co进行兴奋剂会诱导旋转极化,其磁矩高达6波尔磁子 (μB).
- 磁矩来自于3D轨道的交换和晶场分裂.
- 添加的酸显示了最高预测的基里温度,表明强大的磁性.
结论:
- 酸可以有效地与3D过渡金属功能化,以创建磁性材料.
- 通过选择过渡金属剂,可以调整磁性.
- 添加的epsilon-phosphorene是高温自旋电子应用和气体传感的有前途的候选物.
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