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 limitations of Generalized Gradient Approximation in accurately representing the compounds magnetic behavior is addressed by employing the GGA+U approach, which more effectively captures the electronic features. At 5.6 GPa pressure, we observe a novel structural phase transition from the cubic F4-3m to the P4-3m space group. 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.