Title
DFT study of the hyperfine parameters and magnetic properties of ZnO doped with <tex>$^{57}Fe$</tex>
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
New York, N.Y. ,
Subject
Physics
Source (journal)
Solid state communications. - New York, N.Y.
Volume/pages
185(2014) , p. 25-29
ISSN
0038-1098
ISI
000333751400007
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Magnetic state of Fe-57 implanted and doped ZnO samples have been reported and studied by Mossbauer spectroscopy at different temperatures. The Mossbauer spectra mainly showed four doublets and three sextets, but some ambiguous identification remains regarding the probe site location and influence of defects in the hyperfine and magnetic parameters. In the present work some possible implantation configurations are suggested and evaluated using Monte Carlo simulation and electronic structure calculations within the density functional theory. Various implantation environments were proposed and studied considering the presence of defects. The obtained Fe-57 hyperfine parameters show a good agreement with the reported experimental values for some of these configurations. The possibility of Fe pair formation, as well as a Zn site vacancy stabilization between he second and third neighborhood of the implantation site, is supported. (C) 2014 Elsevier Ltd. All rights reserved.
E-info
https://repository.uantwerpen.be/docman/iruaauth/100e41/0e27483.pdf
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