MXene Fe2C as a promising candidate for the 2D XY ferromagnet

IF 4.5 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

2D Materials Pub Date : 2024-01-04 DOI:10.1088/2053-1583/ad10bc

E M Agapov, I A Kruglov, A A Katanin

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引用次数: 0

Abstract

Monolayer Fe₂C is expected to possess strong electronic correlations, which can significantly contribute to electronic and magnetic properties. In this study we consider electronic and magnetic properties of MXene Fe₂C within the DFT+DMFT approach. We establish the existence of local magnetic moments

μloc=3.3μB

in this compound, characterized by sufficiently long lifetime of

τ∼350

fs. We also calculate exchange interaction parameters accounting for electronic correlations using the recently developed approach for paramagnetic phase. At low temperatures, we obtain the strongest exchange interaction 11 meV between next nearest neighboring Fe atoms, located above (or below) the carbon plane, and the subleading interaction 6 meV between the next to next nearest neighboring atoms, located across the carbon plane. The resulting dependence of the Berzinskii–Kosterlitz–Thouless (BKT) and Curie temperatures on magnetic anisotropy is obtained. The BKT temperature for the pristine Fe₂C is

TBKT≃300

K, which makes this compound a good candidate for the two-dimensional ferromagnet with XY anisotropy.

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有希望成为二维 XY 铁磁体候选材料的 MXene Fe2C

单层 Fe2C 预计会具有很强的电子相关性，这对电子和磁性能有很大的帮助。在本研究中，我们采用 DFT+DMFT 方法研究了 MXene Fe2C 的电子和磁特性。我们确定了该化合物中存在局部磁矩 μloc=3.3μB，其特征是具有足够长的τ∼350 fs 寿命。我们还利用最近开发的顺磁相方法计算了交换相互作用参数，其中考虑到了电子相关性。在低温条件下，我们得到了位于碳平面上方（或下方）的最近相邻铁原子之间最强的交换相互作用为 11 meV，而位于碳平面另一侧的最近相邻原子之间次要的相互作用为 6 meV。由此得出了贝辛斯基-科斯特利兹-无穷（BKT）温度和居里温度与磁各向异性的关系。原始 Fe2C 的 BKT 温度为 TBKT≃300 K，这使得该化合物成为具有 XY 各向异性的二维铁磁体的理想候选材料。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

2D Materials MATERIALS SCIENCE, MULTIDISCIPLINARY-

CiteScore

10.70

自引率

5.50%

发文量

138

审稿时长

1.5 months

期刊介绍： 2D Materials is a multidisciplinary, electronic-only journal devoted to publishing fundamental and applied research of the highest quality and impact covering all aspects of graphene and related two-dimensional materials.