First-principles study of the onset of noncollinearity in Mnn clusters: Magnetic arrangements in Mn5 and Mn6

T. Morisato, S. N. Khanna, Y. Kawazoe

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36 Citations (Scopus)

Abstract

First-principles theoretical investigations of the noncollinearity of atomic spin moments in manganese clusters have been carried out within a gradient-corrected density-functional approach. Our studies on Mn5 and Mn6 include investigation of both collinear and noncollinear arrangements. It is shown that while the atomic structure of the ground state of Mn5 is a triangular bipyramid, the collinear and noncollinear arrangements have comparable energies and hence are degenerate. For Mn6, while the ground state has a square bipyramid arrangement, the noncollinear configuration is most stable making it the smallest cluster to feature a noncollinear ground state. The results are discussed in view of the recent experimental Stern-Gerlach profiles.

Original languageEnglish
Article number014435
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume72
Issue number1
DOIs
Publication statusPublished - 2005 Oct 27

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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