DFT+DMFT study of exchange interactions in cobalt and their implications for the competition of hcp and fcc phases

Abstract

We reconsider magnetic properties of fcc and hcp cobalt within the density functional theory plus dynamical mean-field theory (DFT+DMFT) approach in the paramagnetic phase. Using recently proposed approach of calculation of exchange interactions in paramagnetic phase, we extract exchange interaction parameters of fcc and hcp cobalt and show that the hcp phase possesses larger spin stiffness, in agreement with the experimental data, showing stronger tendency to ferromagnetism. Accordingly, the DMFT Curie temperature of the hcp phase appears to be higher, than that of the fcc phase. The disappearance of magnetic order in the fcc phase well below the cobalt Curie temperature is expected to affect its structural stability and make this phase energetically unfavourable near the experimental Curie temperature. This may explain the "revival" of the hcp phase near the Curie temperature of cobalt, observed in the recent experimental results of perturbed angular correlation study [Sci. Rep. {\bf 12}, 10054 (2022)].