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 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.

to appear in PRB

References in corpus (7)

• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Ballistic conductance of magnetic Co and Ni nanowires with ultrasoft pseudo-potentials
• Absence of magnetically-induced fractional quantization in atomic contacts
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• Correlation effects in transport properties of interacting nanostructures
• The nature of the electrical conduction in ferromagnetic atomic-size contacts: insights from shot noise measurements and theoretical simulations
• Orbital contribution to the magnetic properties of iron as a function of dimensionality
• Efficient DFT+U calculations of ballistic electron transport: Application to Au monatomic chains with a CO impurity
• Surface magnetism of Rh(001) from LDA+U calculations
• The failure of DFT-based computations for a stepped-substrate-supported correlated Co wire