This study conducts a comprehensive first‐principles investigation of the IrMnAl Heusler alloy, highlighting its magnetic properties and assessing the effects of pressure‐induced phase shift. The limitation of Generalized Gradient Approximation (GGA) in accurately representing the magnetic behaviour of the compound is addressed by employing the GGA+U (Hubbard potential) approach, which more effectively captures the electronic features. At 5.6 GPa pressure, a novel structural phase transition from the cubic F 3 m, to the P 3 m space group is observed. The calculated Curie temperature, combined with the analysis of Mn‐Mn exchange interaction, sheds light on the weak ferromagnetism observed in the new phase of the compound.

中文翻译：

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Heusler 合金 IrMnAl 中的相变和磁抑制


本研究对 IrMnAl Heusler 合金进行了全面的第一性原理研究，突出了其磁性并评估了压力诱导相移的影响。广义梯度近似 （GGA） 在准确表示化合物的磁性行为方面的局限性通过采用 GGA+U（哈伯德电位）方法得到解决，该方法更有效地捕获了电子特征。在 5.6 GPa 压力下，观察到从立方 F 3 m 到 P 3 m 空间群的新型结构相变。计算出的居里温度，结合 Mn-Mn 交换相互作用的分析，揭示了在化合物新相中观察到的弱铁磁性。