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First-principles predictions on structural, electronic, magnetic and elastic properties of Mn2IrAl Heusler alloy

The half-metallic and elastic properties of Mn2IrAl full-Heusler compound was investigated using WIEN2k code. The ferromagnetic (FM) states were compared non-magnetic (NM) states in Hg2CuTi and Cu2MnAl structures for determined which phase was the most stable. The FM phase in Hg2CuTi structure was observed more stable energetically. The computed results showed that the spin-up (majority) electrons of Mn2IrAl compound had metallic feature while spin-down (minority) electrons had semiconduction behavior with an energy gap of 0.43 eV. According to calculated Cij elastic constants, Mn2IrAl compound was elastically stable as it provides stability conditions and it was a ductile material. Finally, Mn2IrAl compound was found true half-metallic ferromagnet within 2 μB/f.u.