Effect of electron correlations in Pd, Ni, and Co monowires

Abstract

We investigated the effect of mean-field electron correlations on the band electronic structure of Co, Ni, and Pd ultrathin monatomic nanowires, at the breaking point, by means of density-functional calculations in the self-interaction corrected (SIC) local density approximation (LDA) approach and alternatively by the $\mathrm{LDA}+U$ scheme. We find that adding static electron correlations increases the magnetic moment in Pd monowires, but has negligible effect on the magnetic moment in Co and Ni. Furthermore, the number of $d$-dominated conductance channels decreases somewhat compared to the LDA value, but the number of $s$-dominated channels is unaffected, and remains equal to one per spin.