This study utilizes Perdew‐Burke‐Ernzerhof (PBE) and PBE+U exchange‐correlation functionals to investigate the electronic, magnetic, and structural properties of . The spin polarization calculations indicate that the predicted material exhibits ferromagnetic properties in bulk when U = 0 eV. As the U parameter increases from 0 to 1 eV, it demonstrates antiferromagnetic behavior with the spin magnetic moment per Cr atom of 2.17 . The supercell method reveals that the in‐plane antiferromagnetic 1 (in‐AFM1) state is more stable than the ferromagnetic state, in‐AFM2, and in‐AFM3 when U equals 0 eV and 1 eV, respectively. The analysis of the electron band structures and density of states suggests that displays metallic characteristics due to the hybridization of Cr‐d with N‐p and Cr‐d with Tl‐p states. The predicted compound is found to be mechanically stable as per the Born–Huang criteria. The elastic moduli are successfully assessed using the Voigt–Reuss–Hill approximation. Poisson's and Pugh's ratios show that is ductile in nature. The low Young's modulus value and minimum thermal conductivity suggest that could be an excellent candidate for thermal barrier coating applications. Further, the projected material undergoes confirmation of its dynamic stability via phonon spectra analysis, showing no negative or imaginary frequencies.

中文翻译：

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用 DFT 和 DFT+U 方法研究 211 MAX 相材料 Cr2TlN${\rm Cr}_2{\rm TlN}$ 的物理性能


本研究利用 Perdew-Burke-Ernzerhof （PBE） 和 PBE+U 交换相关泛函来研究 的电子、磁性和结构特性。自旋极化计算表明，当 U = 0 eV 时，预测的材料表现出整体铁磁特性。当 U 参数从 0 增加到 1 eV 时，它表现出反铁磁行为，每 Cr 原子的自旋磁矩为 2.17 。超级单元方法显示，当 U 分别等于 0 eV 和 1 eV 时，面内反铁磁 1 （in-AFM1） 状态比铁磁状态 in-AFM2 和 in-AFM3 更稳定。对电子能带结构和态密度的分析表明，由于 Cr‐d 与 N-p 和 Cr‐d 与 Tl-p 态的杂化，它显示出金属特性。根据 Born-Huang 标准，发现预测的化合物具有机械稳定性。弹性模量使用 Voigt-Reuss-Hill 近似成功评估。泊松比和皮尤比表明这本质上是延展性的。低杨氏模量值和最小导热系数表明这可能是热障涂层应用的绝佳候选者。此外，投影材料通过声子频谱分析确认其动态稳定性，没有显示负或虚频。