First principle calculation of structural, electronic, magnetic, and elastic properties of ferromagnetic Cu2MnZ (Z = Pb, P, As, Bi, S, Se, and Te) Heusler alloys

Abstract

We predicted new series of Heusler alloys from X2YZ type full Heusler Cu2MnZ (Z = Pb, P, As, Bi, S, Se, and Te) alloys, using density functional theory (DFT)-Projected Augmented Wave (PAW) pseudopotential method. We carried out detailed electronic structure and elastic properties calculations to find the suitability of this new series of Heusler alloys for device applications. From the structural, electronic, and magnetic calculations, we have found that Cu2MnZ (Z = Pb, P, As, Bi, S, Se, and Te) alloys are having a regular Heusler structure with ferromagnetic (FM) ground state. We explained the metallic and ferromagnetic nature of the proposed alloys with the help of spin-polarized density of states (DOS) and orbital-resolved DOS calculations. Interestingly, the contribution to the total magnetic moment in Cu2MnZ arises entirely from the Mn atoms. Further, elastic property calculation reveals that Cu2MnZ exhibit ductile nature and is found to be less compressible.