Periodic density functional theory (DFT) calculations using plane-wave
basis sets were performed in order to study the bulk of nickel ferrite
NiFe2O4. The local spin density approximation (LSDA) and the generalized gradient approximation
(GGA) formalism were used, and it appeared that the LSDA failed to describe the
magnetic structure of this compound. However, the GGA formalism gave reliable results in
good agreement with experimental data for the lattice parameters, the electronic
properties and the bulk modulus. In addition, the calculated density of states of the
metallic species d block as well as their local magnetic moments were correlated to
the crystal-field theory. Then, a charge deformation map was computed and, as
expected from the electronegativity scale, the electron excess is localized around
oxygen atoms along the bond axes. The formation energies of metallic vacancies are
in good agreement with the inverse spinel structure experimentally observed.
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