Electronic structure and magnetism of Co1−xPdx and Ni1−xPdx ordered alloys

Abstract The electronic and magnetic structures of both face-centered-cubic (FCC) and body-centered-cubic (BCC) FM 1− x Pd x (FM representing Co, Ni) ordered alloys at x=0.25, 0.5, 0.75 have been calculated using the first principles linearized augmented plane-wave method with the local spin density approximation. The results show that FCC-Co 1− x Pd x , BCC-Co 1− x Pd x and FCC-Ni 1− x Pd x are ferromagnetic at all the compositions considered, but BCC-Ni 1− x Pd x is ferromagnetic only at x =0.25 and 0.5 and is paramagnetic at x =0.75. The calculation also indicates that, except BCC-Ni 1− x Pd x at x =0.75, the Pd atoms are strongly spin polarized while the magnetic moments of Ni and Co atoms are significantly enhanced in the Ni 1− x Pd x and Co 1− x Pd x alloys compared to their pure metal phases.