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

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The magnetic, electronic, elastic and vibrational properties of Ir 2 MnAl 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 Ir 2 MnAl Heusler alloy in Cu 2 MnAl and Hg 2 CuTi crystal structures have been compared. It is found that the ferromagnetic state in the Cu 2 MnAl 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 Γ-X symmetry points, making it useful for spintronics applications. The calculated total magnetic moment of Ir 2 MnAl Heusler alloy is 4 μ 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 Å and 6.187 Å. 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 Ir 2 MnAl 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.