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

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

2004-12-10

arxiv.org/abs/cond-mat/0412267v3

Physics

Condensed Matter

Materials Science

to appear in PRB

Scientific paper

10.1103/PhysRevB.72.035439

We investigated the effect of mean-field electron correlations on the band electronic structure of Co, Ni, and Pd ultra-thin monatomic nanowires, at the breaking point, by means of density-functional calculations in the self-interaction corrected LDA approach (LDA+SIC) and alternatively by the 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.

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