The electronic structure of 4d transition-metal monatomic wires
2004 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 16, no 45, 8061-8074 p.Article in journal (Refereed) Published
Monatomic nanowires of the nonmagnetic transition metals Ru, Rh, and Pd have been studied theoretically, using first-principles computational techniques, in order to investigate the possible onset of magnetism in these nanosystems. Our fully relativistic spin-polarized all-electron density functional calculations reveal the onset of Hund's rule magnetism in nanowires of all three metals, with mean-field moments of 1.1, 0.3, and 0.7 mu(B), respectively, at the equilibrium bond length. An analysis of the band structures indicates that the nanocontact superparamagnetic state suggested by our calculations should affect the ballistic conductance between tips made of Ru, Rh or Pd, leading to possible temperature and magnetic field dependent conductance.
Place, publisher, year, edition, pages
2004. Vol. 16, no 45, 8061-8074 p.
generalized gradient approximation, spontaneous magnetization, quantum conductance, palladium clusters, gold nanowires, ferromagnetism, magnetism, monolayers, rh, ru
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:kth:diva-24012DOI: 10.1088/0953-8984/16/45/028ISI: 000227153300031ScopusID: 2-s2.0-9744272470OAI: oai:DiVA.org:kth-24012DiVA: diva2:342711
QC 20100525 QC 201109162010-08-102010-08-102011-09-16Bibliographically approved