Title
Electric field gradient calculations in ZnO samples implanted with <tex>$^{111}In(^{111}Cd)$</tex> Electric field gradient calculations in ZnO samples implanted with <tex>$^{111}In(^{111}Cd)$</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
152(2012) :5 , p. 399-402
ISSN
0038-1098
ISI
000301329200016
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
A first-principles study of the electric field gradient (EFG) calculated for ideal and In-111(Cd-111) implanted ZnO samples is reported in the present work. The study was made for ZnO ideal hexagonal structures and supercells were introduced in order to consider the possible implantation environments. The calculation was done using the "WIEN2k" code within the density functional theory, the exchange and correlation effects were determined by the GGA approximation. Three possible In-111(Cd-111) implantation configurations were studied, one substitutional incorporation at cation site and two interstitials. The obtained EFG values for the ideal structure and the substitutional site are in good agreement with the experimental reports measured by perturbed angular correlation (PAC) and high precision nuclear magnetic resonance (NMR). Thus, the ascription of substitutional incorporation of In-111(Cd-111) probe atom at the ZnO cation site after annealing was confirmed. (C) 2011 Elsevier Ltd. All rights reserved.
E-info
https://repository.uantwerpen.be/docman/iruaauth/c5a3de/4501593.pdf
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