应用水静压对铁磁有序HoM2[M= (Al,Ni) ]岩相的影响:一个DFT研究
Tomás López-Solenzal1, David Ríos-Jara2, Manuel Ramos1
1Departamento de Física y Matemáticas, Instituto de Ingeniería y Tecnología, Universidad Autónoma de Ciudad Juárez, 450N Avenida del Charro, Ciudad Juárez 32310, CH, Mexico.
Materials (Basel, Switzerland)
|December 31, 2025
概括
这项研究使用DFT+U计算研究了HoAl2和HoNi2Laves相的铁磁特性. 结果显示在压力下具有稳定的磁性,主要由4f电子驱动.
科学领域:
- 凝聚物质物理学 凝聚物质物理学
- 材料科学 材料科学 材料科学
- 计算材料科学科学 计算材料科学
背景情况:
- 岩相是具有重要的技术应用的金属间化合物.
- 了解稀土金属间的磁性对于开发先进的磁性材料至关重要.
研究的目的:
- 为了研究HoAl2和HoNi2的铁磁性质,Laves阶段.
- 为了检查外部水静压对它们的磁性行为的影响.
- 阐明这些合金中电子对磁性的贡献.
主要方法:
- 使用了密度函数理论 (DFT) 与哈伯德U校正 (DFT+U).
- 在0GPa至1.0GPa的水静压下,对HoAl2和HoNi2层相进行了计算.
- 计算了晶体几何优化和电子特异热系数.
主要成果:
- 对HoAl2 (8.61 μB/f.u.) 的计算净磁矩为8.61 μB/f.u.) 和HoNi2 (8.12 μB/f.u.) 的时间. 他们同意实验数据.
- 在高达1.0 GPa的施加压力下,两种合金的铁磁性行为保持稳定.
- 磁性特性主要受到4f电子的影响,HoNi2.2中的3d电子的贡献更为显著.
结论:
- HoAl2 和 HoNi2 岩相具有强大的铁磁性质.
- 外部液压压力不会改变这些合金在研究范围内的铁磁性行为.
- 电子结构,特别是4f和3d电子的相互作用,决定了磁性特性.
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