Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102478
Title: Local structure of fe impurity atoms in ZnO: Bulk versus surface
Authors: McLeod, J. A.
Boukhvalov, D. W.
Zatsepin, D. A.
Green, R. J.
Leedahl, B.
Cui, L.
Kurmaev, E. Z.
Zhidkov, I. S.
Finkelstein, L. D.
Gavrilov, N. V.
Cholakh, S. O.
Moewes, A.
Issue Date: 2014
Publisher: American Chemical Society
Citation: Local structure of fe impurity atoms in ZnO: Bulk versus surface / J. A. McLeod, D. W. Boukhvalov, D. A. Zatsepin, et al. — DOI 10.1021/jp411219z // Journal of Physical Chemistry C. — 2014. — Vol. 118. — Iss. 10. — P. 5336-5345.
Abstract: By studying Fe-doped ZnO pellets and thin films with various X-ray spectroscopic techniques, and complementing this with density functional theory calculations, we find that Fe-doping in bulk ZnO induces isovalent (and isostructural) cation substitution (Fe2+ → Zn2+). In contrast to this, Fe-doping near the surface produces both isovalent and heterovalent substitution (Fe3+ → Zn2+). The calculations performed herein suggest that the most likely defect structure is the single or double substitution of Zn with Fe, although, if additional oxygen is available, then Fe substitution with interstitial oxygen is even more energetically favorable. Furthermore, it is found that ferromagnetic states are energetically unfavorable, and ferromagnetic ordering is likely to be realized only through the formation of a secondary phase (i.e., ZnFe2O 4), or codoping with Cu. © 2014 American Chemical Society.
Keywords: FERROMAGNETIC MATERIALS
FERROMAGNETISM
OXYGEN
X RAY SPECTROSCOPY
ZINC
CATION SUBSTITUTIONS
DOUBLE SUBSTITUTION
FERROMAGNETIC ORDERINGS
FERROMAGNETIC STATE
HETEROVALENT SUBSTITUTION
INTERSTITIAL OXYGEN
LOCAL STRUCTURE
SPECTROSCOPIC TECHNIQUE
ZINC OXIDE
URI: http://hdl.handle.net/10995/102478
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 84896351585
PURE ID: 336504
c4ae83be-6bf6-44e1-b85e-d1318caae5b7
ISSN: 19327447
DOI: 10.1021/jp411219z
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

Files in This Item:
File Description SizeFormat 
2-s2.0-84896351585.pdf5,31 MBAdobe PDFView/Open


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.