First-principles study on the band structure, magnetic and elastic properties of half-metallic Cr2MnAl

In this study, we have investigated the structural, electronic, magnetic and elastic properties of the full-Heusler Cr2MnAl alloy in the framework of density functional theory with generalized gradient approximation (GGA). The calculated results showed that Cr2MnAl was stable in ferrimagnetic configuration and crystallized in the Hg2CuTi-type structure. From the band structure and density of states calculation results, we concluded that Cr2MnAl belongs to a kind of half-metallic compound with an indirect band gap of 0.37 eV. Immediately thereafter, we have analyzed the origin of half-metallic band gap. The total magnetic moment of Cr2MnAl at the stable state is -2 mu(B) per formula unit, obeying the Slater-Pauling rule M-t = Z(t)-24. In addition, various mechanical properties have been obtained and discussed based on the three principle elastic tensor elements C-11, C-12 and C-44 for the first time in the present work. We expect that our calculated results may trigger the application of Cr2MnAl in future spintronics field.