A first principle study of phase stability, electronic structure and magnetic properties for Co2−xCrxMnAl Heusler alloys

• Based on DFT calculations, Co2-xCrxMnAl Heusler alloys have been investigated.
• The magnetic phase stability was determined from the total energy calculations.
• The LMTO calculations have classified CoCrMnAl as new HM-FM material with high spin polarization.

The structural stabilities, electronic and magnetic properties of Co2−xCrxMnAl alloys with (x=0,1 and 2) were investigated using the full-potential linear muffin-tin orbital (FP-LMTO) method, in the framework of the density functional theory (DFT) within the generalized gradient approximation (GGA) for the exchange correlation functional. The ground state properties including lattice parameter, bulk modulus for the two considered crystal structures Hg2CuTi-Type (X-Type) and Cu2MnAl-Type (L21-Type) are calculated. The half-metallicity within ferromagnetic ground state starts to appear in CoCrMnAl and Cr2MnAl. In the objective for the proposition of the new HM-FM in the Full-Heusler alloys, our results classified CoCrMnAl as new HM-FM material with high spin polarization.