Phys. Rev. B 59, 1016–1023 (1999)Magnetic coupling in the weak ferromagnet CuF2Received 6 July 1998; published in the issue dated 1 January 1999 CuF2 is known to be an antiferromagnetic compound with a weak ferromagnetism due to the anisotropy of its monoclinic unit cell (Dzialoshinsky-Moriya mechanism). We investigate the magnetic ordering of this compound by means of ab initio periodic unrestricted Hartree-Fock calculations and by cluster calculations which employ state-of-the-art configuration interaction expansions and modern density functional theory techniques. The combined use of periodic and cluster models permits us to firmly establish that the antiferromagnetic order arises from the coupling of one-dimensional subunits which themselves exhibit a very small ferromagnetic coupling between Cu neighbor cations. This magnetic order could be anticipated from the close correspondence between CuF2 and rutile crystal structures. © 1999 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.59.1016
DOI:
10.1103/PhysRevB.59.1016
PACS:
75.10.Jm, 71.10.-w, 74.25.Ha
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