Electronic Energy Structure and the Nature of Chemical Bonding in Monoferrites with a Spinel Structure M(Mg, Mn, Ni, Zn)Fe2O4

Author: Safontseva N.Y.   Nikiforov I.Y.  

Publisher: Springer Publishing Company

ISSN: 0022-4766

Source: Journal of Structural Chemistry, Vol.42, Iss.3, 2001-05, pp. : 378-384

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Abstract

The electronic energy structure and FeK XANES in monoferrites MgFe_2O_4, MnFe_2O_4, NiFe_2O_4, and ZnFe_2O_4 were calculated with the FEFF8 program. In both normal (MnFe_2O_4, ZnFe_2O_4) and invert (MgFe_2O_4, NiFe_2O_4) spinels, hybridization of the p-states of oxygen with the 3d-states of transition metal ions leads to a similarity in the formation of the top of the valence band. In contrast to the magnetic nickel and manganese ions, the nonmagnetic zinc and magnesium ions are not actively involved in chemical bonding. It is shown that when Mn and Fe lie in the same coordination spheres of the absorbing iron atom the 3d-states are split and the curve of the densities of the p-states of transition element ions with different spin orientations changes in shape.

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