A study on magnetic, electronic, elastic and vibrational properties of Ir2MnAl Heusler alloy for spintronic applications

The magnetic, electronic, elastic and vibrational properties of Ir2MnAl Heusler alloy are investigated with generalised gradient approximation (GGA) within the frame of Density Functional Theory (DFT). The ferromagnetic (FM) and non-magnetic (NM) states of Ir2MnAl Heusler alloy in Cu2MnAl and Hg2CuTi crystal structures have been compared. It is found that the ferromagnetic state in the Cu2MnAl structure is energetically more stable than other states. The obtained structural parameters are consistent with the current experimental and theoretical results. The spin-polarised electronic band structures of the material exhibit half-metallic behaviour with band gap in spin minority state from 0.382 eV at the G-X symmetry points, making it useful for spintronics applications. The calculated total magnetic moment of Ir2MnAl Heusler alloy is 4 mu B which comply with the Slater-Pauling rule. Furthermore, the uniform strain has also been implemented to examine the magneto-electronic and half-metallic properties of this alloy. As a result, the half-metallicity is preserved in lattice constants between 5.872 angstrom and 6.187 angstrom. The obtained negative formation energy indicates both energetic and thermodynamic stability of this alloy. Moreover, the computed elastic constants state that this material is mechanically stable since it fulfills the Born stability criteria. The calculated B/G ratio and Cauchy pressure imply that Ir2MnAl is a ductile material in nature. Additionally, the vibrational properties are studied and it is found that this material is dynamically stable since there is no negative frequency value in phonon dispersion curves.