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Electronic structure calculations for ZnFe2O4
Faculty
Science
Year:
2011
Type of Publication:
Article
Pages:
Authors:
Elfalaky, A, Soliman, S, Fecher, Gerhard H, Felser, Claudia
DOI:
10.1103/PhysRevB.83.085205
Journal:
PHYSICAL REVIEW B AMER PHYSICAL SOC
Volume:
83
Research Area:
Physics
ISSN
ISI:000287585400004
Keywords :
Electronic structure calculations , ZnFe2O4
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.
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