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http://elar.urfu.ru/handle/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://elar.urfu.ru/handle/10995/102478 |
Access: | info:eu-repo/semantics/openAccess |
SCOPUS ID: | 84896351585 |
WOS ID: | 000333005700031 |
PURE ID: | c4ae83be-6bf6-44e1-b85e-d1318caae5b7 336504 |
ISSN: | 19327447 |
DOI: | 10.1021/jp411219z |
Appears in Collections: | Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC |
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