Phys. Rev. Lett. 83, 3170–3173 (1999)Chemically Induced Oscillatory Exchange Coupling in Chromium Oxide ClustersReceived 12 April 1999; published in the issue dated 18 October 1999 Theoretical electronic structure studies of the ground state geometries, binding energies, and magnetic coupling of Cr2On (n = 1–6) clusters have been carried out within a density functional scheme. It is shown that the magnetic coupling of the Cr atoms oscillates from antiferromagnetic to ferromagnetic and back as O atoms are added. Detailed electronic structure analysis reveals that the oscillatory exchange coupling has a chemical origin and is induced by changes in the electronic states between Cr and O sites close to the Fermi energy. © 1999 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.83.3170
DOI:
10.1103/PhysRevLett.83.3170
PACS:
36.40.Cg, 61.46.+w
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