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Title: Magnetic coupling in the weac ferromagnet CuF2
Author: Reinhardt, P.
Habas, M. P.
Dovesi, R.
Moreira, Ibério de Pinho Ribeiro
Illas i Riera, Francesc
Keywords: Propietats magnètiques
Estructura electrònica
Magnetic properties
Electronic structure
Issue Date: 1999
Publisher: The American Physical Society
Abstract: 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.
Note: Reproducció digital del document publicat en format paper, proporcionada per PROLA i
It is part of: Physical Review B, 1999, vol. 59, núm. 2, p. 1016-1023
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ISSN: 0163-1829
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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