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<p>This study presents a comprehensive density functional theory (DFT) investigation of the newly proposed Cr<sub>2</sub>ZnB MAX phase boride and its two-dimensional MXene derivative, Cr<sub>2</sub>B. Using spin-polarized DFT and the Hubbard U correction (DFT + U), we analyze the structural, electronic, magnetic, mechanical, dynamical, and thermal properties of these materials. Robust thermodynamic, mechanical, and dynamical stabilities are demonstrated for Cr<sub>2</sub>ZnB with both the PBE and PBE + U functionals. Notably, the magnetic moment shows a pronounced dependence on electron correlation treatment, with values increasing from 0.46 µ<sub>B</sub> (PBE) to 13.33 µ<sub>B</sub> (PBE + U). Our results confirm the metallic character of Cr<sub>2</sub>ZnB and establish the viability of its exfoliation into stable 2D Cr<sub>2</sub>B MXene monolayers, which retain strong ferromagnetism (7.76 µ<sub>B</sub>). These findings highlight the potential of Cr<sub>2</sub>ZnB and its derivatives for applications in spintronics, energy storage, and advanced magnetic devices.</p>

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Stable Magnetic Cr₂ZnB MAX-Phase Boride and its Magnetic MXene Derivative Cr₂B. DFT and DFT + U Investigation

  • 期刊论文

  • 发表日期：

    2026年3月31日

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  • Ahmed Lokbaichi,
  • Ahmed Gueddouh,
  • Mourad Rougab,
  • Brahim Lagoun,
  • Djelloul Gueribiz,
  • Fatima Elhamra,
  • Ahmed Mahammedi

摘要

This study presents a comprehensive density functional theory (DFT) investigation of the newly proposed Cr2ZnB MAX phase boride and its two-dimensional MXene derivative, Cr2B. Using spin-polarized DFT and the Hubbard U correction (DFT + U), we analyze the structural, electronic, magnetic, mechanical, dynamical, and thermal properties of these materials. Robust thermodynamic, mechanical, and dynamical stabilities are demonstrated for Cr2ZnB with both the PBE and PBE + U functionals. Notably, the magnetic moment shows a pronounced dependence on electron correlation treatment, with values increasing from 0.46 µB (PBE) to 13.33 µB (PBE + U). Our results confirm the metallic character of Cr2ZnB and establish the viability of its exfoliation into stable 2D Cr2B MXene monolayers, which retain strong ferromagnetism (7.76 µB). These findings highlight the potential of Cr2ZnB and its derivatives for applications in spintronics, energy storage, and advanced magnetic devices.