Abstract
The structural stabilities, electronic and magnetic properties of Co 2− x Cr x MnAl 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 Hg 2 CuTi-Type (X-Type) and Cu 2 MnAl-Type (L2 1 -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 . • 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.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call