Effect of electron correlations in Pd, Ni, and Co monowires
2005 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 72, no 3Article in journal (Refereed) Published
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 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.
Place, publisher, year, edition, pages
2005. Vol. 72, no 3
molecular wave functions, quantum conductance, population analysis, gold atoms, pseudopotentials, systems, nanowires, magnetism, wires, model
IdentifiersURN: urn:nbn:se:kth:diva-14956DOI: 10.1103/PhysRevB.72.035439ISI: 000230890200183ScopusID: 2-s2.0-33749233480OAI: oai:DiVA.org:kth-14956DiVA: diva2:332997
QC 201005252010-08-052010-08-05Bibliographically approved