Structural, electronic and magnetic properties of GdNi5 and its derivatives GdNi3T2 (T = Cr, Fe and Co) alloys

Abstract

Physical properties of GdNi5, GdNi3Cr2, GdNi3Co2 and GdNi3Fe2 intermetallic compounds have been investigated in the spin-polarized case, using density functional theory. Structural equilibrium parameters of these compounds have been calculated and show that the equilibrium volume (V0) is increasing with the increase of the metal transition atomic radii, also formation energy (Ef) was calculated. The band structure and density of states have been investigated; the results show that the densities of states and band structures of the pure GdNi5 compound are affected by substitution with d metal atoms (Cr, Co and Fe). This influence is observed in the appearance of others peaks in the spectral data. The partial and total magnetic moments of binary GdNi5, and their ternary derivatives GdNi3T2 (T ​= ​Cr, Fe and Co) are also changed in this work by the substitution of Cr, Co and Fe with Ni atom in 2c position site.