Two-Dimensional Fe8N Nanosheets: Ferromagnets and Nitrogen Diffusion,The Journal of Physical Chemistry Letters

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Two-Dimensional Fe8N Nanosheets: Ferromagnets and Nitrogen Diffusion
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2021-08-27 , DOI: 10.1021/acs.jpclett.1c02242
Jiafei Pang ₁ , Wenyuan Jin ₁ , Xiaoyu Kuang ₁ , Cheng Lu ₂

Affiliation

We perform a first-principles study and identify two intriguing ferromagnets, hollow-Fe₈N (H-Fe₈N) and bridge-Fe₈N (B-Fe₈N) monolayers, by extensive structural searches. Both H-Fe₈N and B-Fe₈N nanosheets are buckled triangular lattices with a similar motif, but they are distinguishable by the positions of N atoms. The magnetic and electronic properties show that H-Fe₈N is a low-spin ferromagnet; in contrast, B-Fe₈N is a high-spin ferromagnet, which originates from the 3d orbital splitting of the Fe atom due to the low/high symmetric crystal field. Surprisingly, two stable Fe₈N monolayers can be transferred to each other by N atom diffusion from the bridge position to the hollow position with the migration energy barrier of 1.5 eV. The energy barrier is affected by introduced Fe defects and rare earth metal dopants. These findings introduce a new tactic to regulate the 2D Fe-nitride monolayers at the atomic scale.

中文翻译：

二维 Fe8N 纳米片：铁磁体和氮扩散

我们进行了第一性原理研究，并通过广泛的结构搜索确定了两种有趣的铁磁体，空心 Fe ₈ N (H-Fe ₈ N) 和桥式 Fe ₈ N (B-Fe ₈ N) 单层。H-Fe ₈ N 和 B-Fe ₈ N 纳米片都是具有相似图案的屈曲三角形晶格，但它们可以通过 N 原子的位置来区分。磁性和电子特性表明，H-Fe ₈ N 是一种低自旋铁磁体；相比之下，B-Fe ₈ N 是一种高自旋铁磁体，它起源于 Fe 原子的 3d 轨道分裂由于低/高对称晶体场。令人惊讶的是，两个稳定的 Fe ₈N 单层可以通过 N 原子从桥位置扩散到空心位置而相互转移，迁移能垒为 1.5 eV。能量势垒受引入的 Fe 缺陷和稀土金属掺杂剂的影响。这些发现引入了一种新的策略来在原子尺度上调节 2D 氮化铁单层。

更新日期：2021-09-09

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