Band structure and Fermi surfaces of alternate structural phases of Co and Rh

In this work, first-principles DFT scalar-relativistic calculations using the GGA functionals were performed to study the equilibrium properties of alternate structural phases of Co and Rh. The results show that cobalt orders ferromagnetically in the bcc, fcc and hcp phases, where the Co atoms carry magnetic moments of 1.80 μB, 1.71 μB and 1.69 μB, respectively. Rhodium is ferromagnetic only in the bcc phase where the Rh atoms carry a moment of 0.56 μB. The results yield evidence for the influence of the crystal symmetry in establishing ferromagnetic order in transition metals.

► Cobalt orders ferromagnetically in the bcc, fcc and hcp phases.
► Rhodium is ferromagnetic only in the bcc phase.
► The crystal symmetry also plays a role in establishing ferromagnetic ordering.