The full Heusler alloys Mn2MeZ, where Me is a 3d-metal and Z – an element of group III–V, attract the attention of researchers as materials promising for magnetoelectronic and thermoelectric applications . These alloys may exhibit strong ferromagnetism or compensated ferrimagnetism up to high temperatures, phase transitions with a change in the magnetic structure are possible . The magnetic measurements for the Mn2YAl systems (Y = Cr, Mn, Fe) give zero total magnetization and may indicate compensated ferrimagnetism . This work presents the results of calculations of the electronic structure and magnetic properties of two different phases of the Heusler alloy Mn2CrAl. The first one is the cubic Fm-3m (space group 225) L21-type structure. The electronic structure of the Mn2CrAl alloy was computed within GGA(+U) approaches. The latter method was used to take into account electron correlations in the Mn 3d shell for the value of Coulomb parameter ranging from 1 to 6 eV and the exchange (Hund) parameter equal to 0.86 eV. In our calculations, it was found that the electronic structure of Mn2CrAl is metallic similar to Mn2NiAl , and has a ferrimagnetic ordering of manganese atoms. The second phase of Mn2CrAl is the cubic P4132 (space group 213) β-Mn-type one, which was also found to have a ferrimagnetic ordering with low values of moments of individual ions and the total moment equal to 0.12 µB/f.u. . Thus, the calculated magnetic properties of the β-Mn-type phase of Mn2CrAl are consistent with the experimental results , according to which the magnetization of this compound is close to zero.
The research was supported by the Russian Science Foundation, project no. 22-22-20109.
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