structural, electronic, and magnetic properties of mn2nbal1-xsix (x=0.0–1.0) alloys

The structural, electronic and magnetic properties of the novel mn2nbal1-xsix (x=0.0–1.0) alloys were investigated by using the density functional theory. the formation and cohesive energy results confirm that all members of these series are thermodynamically stable, but the hg2cuti-type structure has lower stability compared to the cu2mnal-type structure. the results also reveal that with increment of si content, the lattice constant decreases linearly from 6.01 to 5.88 å, while the bulk modulus increases. the total spin magnetic moment decreases from 2.00 µb (for x = 0.0) to 0.99 µb (for x = 1.0). the results of electronic structure show that the alloys with x = 0.0, 0.25 and x = 0.50 have a half-metallic nature with a real gap in the down-spin band, and 100% spin polarization. for other alloys, the spin polarization decreased with increasing x from 0.75 to 1.0. although 100% spin polarization was not found for all members of these series, it is quite high value which can be used in industries.