Phase Transition and Magnetic Suppression in Heusler Alloy IrMnAl

Abstract 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.