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首页> 外文期刊>Physical review >Ab initio study of ferromagnetism in edged iron nanowires under axial strain
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Ab initio study of ferromagnetism in edged iron nanowires under axial strain

机译：轴向应变下边缘铁纳米线中铁磁性的从头算研究

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摘要

We perform first-principles simulations of the magnetic and electronic properties of ferromagnetic (FM) body-centered cubic (bcc) iron nanowires with characteristic sharp edges consisting of (110) and (110) surfaces and their response to mechanical strain. An enhanced magnetic moment of 2.83μ_B is obtained at the edge of the FM nanowire. This enhancement originates from rearrangement of d electrons from the minority-spin t_(2g) state to the majority-spin t_(2g) state due to a significant reduction in the number of nearest-neighbor atoms at the edge. The FM phase is the most energetically favorable phase in the nanowire even under relatively high axial strains, whereas the corresponding bulk material exhibits a FM-to-antiferromagnetic transition under the same loading conditions. During tension, a discontinuous change in the magnetic moment is observed at the surface and inside the nanowire due to a bcc-face-centered-cubic structural transition. In contrast, the magnetic moment at the edge is insensitive to applied strain. This is because the majority-spin state is fully occupied at the edge, which restricts the t_(2g)-e_g electron rearrangement to just the minority-spin state.
机译：我们对铁磁（FM）以体为中心的立方（bcc）铁纳米线的磁性和电子特性进行第一性原理模拟，其特征锋利的边缘由（110）和（110）表面组成，以及它们对机械应变的响应。在FM纳米线的边缘获得了2.83μB的增强磁矩。这种增强源自d电子从少数自旋t_（2g）状态到多数自旋t_（2g）状态的重排，这是由于边缘处最邻近原子的数量显着减少。即使在相对较高的轴向应变下，FM相也是纳米线中在能量上最有利的相，而相应的块状材料在相同的负载条件下表现出FM到反铁磁的转变。在张紧过程中，由于以bcc面为中心的立方结构过渡，在纳米线的表面和内部观察到磁矩的不连续变化。相反，边缘处的磁矩对施加的应变不敏感。这是因为多数自旋状态在边缘处被完全占据，这将t_（2g）-e_g电子重排限制为仅少数自旋状态。

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