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<p>The thermodynamic stability and the magnetic and electronic properties of a new two-dimensional magnetic compound (Cr<sub>1 −</sub> <sub><i>x</i></sub>Fe<sub><i>x</i></sub>)<sub>3</sub>C<sub>2</sub> 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<sub>1 −</sub> <sub><i>x</i></sub>Fe<sub><i>x</i></sub>)<sub>3</sub>C<sub>2</sub> 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<sub>1/3</sub>Fe<sub>2/3</sub>)<sub>3</sub>C<sub>2</sub> with a high magnetic moment per cell has been discovered, both in the pure form and with the fluorine-functionalized surface.</p>

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

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年1月1日

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

摘要

The thermodynamic stability and the magnetic and electronic properties of a new two-dimensional magnetic compound (Cr1 − xFex)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 (Cr1 − xFex)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 (Cr1/3Fe2/3)3C2 with a high magnetic moment per cell has been discovered, both in the pure form and with the fluorine-functionalized surface.