（Cr1−xFex）3C2磁性MXene的稳定性及结构和磁性有序研究

IF 1.4 4区物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY

JETP Letters Pub Date : 2025-02-21 DOI:10.1134/S0021364024603841

A. S. Shinkorenko, V. S. Zhandun, N. G. Zamkova

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引用次数: 0

摘要

本文采用从头算和簇近似方法分析了MXen族新型二维磁性化合物（Cr1−xFex）3C2的热力学稳定性、磁性和电子性质。考虑到（Cr1−xFex）3C2表面氟和氧的官能化，提出了其最稳定的结构和磁性构型。首次发现了具有高磁矩的稳定铁磁MXene (Cr1/3Fe2/3)3C2，无论是纯形式还是具有氟功能化表面。

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Study of Stability and Structural and Magnetic Ordering in (Cr1 − xFex)3C2 Magnetic MXene

The thermodynamic stability and the magnetic and electronic properties of a new two-dimensional magnetic compound (Cr_1 − _xFe_x)₃C₂ belonging to the MXen family have been analyzed using ab initio calculations and the cluster approximation. The most stable structure and magnetic configuration of (Cr_1 − _xFe_x)₃C₂ have been proposed taking into account the functionalization of the surface with fluorine and oxygen. For the first time, a stable and promising ferrimagnetic MXene (Cr_1/3Fe_2/3)₃C₂ with a high magnetic moment per cell has been discovered, both in the pure form and with the fluorine-functionalized surface.

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来源期刊

JETP Letters 物理-物理：综合

CiteScore

2.40

自引率

30.80%

发文量

164

审稿时长

3-6 weeks

期刊介绍： All topics of experimental and theoretical physics including gravitation, field theory, elementary particles and nuclei, plasma, nonlinear phenomena, condensed matter, superconductivity, superfluidity, lasers, and surfaces.