English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

Electronic structure calculations for ZnFe2O4

MPS-Authors
There are no MPG-Authors in the publication available
External Resource
No external resources are shared
Fulltext (public)
There are no public fulltexts stored in PuRe
Supplementary Material (public)
There is no public supplementary material available
Citation

Soliman, S., Elfalaky, A., Fecher, G. H., & Felser, C. (2011). Electronic structure calculations for ZnFe2O4. Physical Review B, 83(8): 085205, pp. 1-6. doi:10.1103/PhysRevB.83.085205.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0018-B7D7-F
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.