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Abstract:
Local density approximation was applied to scrutinize the electronic
structure and magnetic properties of the spinel ferrite ZnFe2O4. Various
cation distributions were established to obtain the ground state for the
system. In magnetic crystals, the position of the atoms is not enough
for symmetry determination. A structure prediction by decreasing the
octahedral point group symmetry O-h of Fe to D-4h, C-4v, and C-3v was
carried out. The effect of the exchange and correlation terms on the
band structure of ZnFe2O4 was studied by the generalized gradient
approximation + the Hubbard correlation parameter U. The optimized
structure parameters, which are in good agreement with the experimental
values, were used as the input parameters for the calculations. In
agreement with experimental studies, the semiconducting behavior for the
studied compound, taking the effect of spin arrangement on symmetry into
account, was obtained.
