Atomic structures and magnetic behavior of Mn clusters

Tina M. Briere, Marcel H.F. Sluiter, Vijay Kumar, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

64 Citations (Scopus)


The structures and magnetic properties of Mn clusters containing 13, 15, 19, and 23 atoms have been predicted from ab initio electronic structure calculations. The lowest energy structures of the 13-, 19-, and 23-atom clusters are icosahedral and have ordered spin configurations in which blocks of ferromagnetically coupled spins are antiferromagnetically coupled with each other. The 15-atom cluster is body-centered cubic with antiferromagnetic coupling. The net moments are small and lie in the range of 0.2-1.2μB/atom; however, the average local atomic moments have high values close to 4μB. These results are discussed in light of recent Stem-Gerlach experiments.

Original languageEnglish
Article number064412
Pages (from-to)644121-644126
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number6
Publication statusPublished - 2002 Aug 1

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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