Phase Transition and Magnetic Suppression in Heusler Alloy IrMnAl

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 $\overline{4}$ 3 m, to the P $\overline{4}$ 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.