Electronic structure of acceptor defects in (Zn,Mn)O and (Zn,Mn)(O,N)
J. Appl. Phys. 106, 093905 (2009); doi:10.1063/1.3248301
Published 5 November 2009
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Using first-principles density functional calculations, we study the electronic structure and magnetic properties of Mn-doped ZnO, wurtzite crystal structure, with various defects. This allows to understand and to explain the half-metallicity and the ferromagnetism stability, observed in Mn-doped ZnO with acceptor defects like Zn vacancies. The calculations were performed using the Korringa–Kohn–Rostoker method combined with the coherent potential approximation. Hydrogenation effects in (Zn,Mn)O and (Zn,Mn)(O,N) is also investigated with and without defects. This work presents detailed information about total, atom, and vacancy projected density of states functions, and magnetic moment for different atoms and defects in Mn-doped ZnO and N-codoped (Zn,Mn)O. The Curie temperature TC is evaluated by using the mean field approximation. We show also that higher values of TC are attained for high concentration of vacancy defects sites in (Zn,Mn)O and for small concentration of vacancy defects sites in (Zn,Mn)(O,N). Mechanism of exchange interaction between magnetic ions in Mn-doped ZnO and N-codoped (Zn,Mn)O with and without defects is also investigated. Finally, we propose a model which describes the origin of strong ferromagnetism stability observed in p-type ZnO.
©2009 American Institute of Physics
| History: | Received 2 February 2009; accepted 20 September 2009; published 5 November 2009 |
| Permalink: |
http://link.aip.org/link/?JAPIAU/106/093905/1 |
KEYWORDS and PACS
ab initio calculations,
CPA calculations,
Curie temperature,
defect states,
density functional theory,
electronic density of states,
exchange interactions (electron),
ferromagnetic materials,
II-VI semiconductors,
KKR calculations,
magnetic moments,
manganese,
nitrogen,
semimagnetic semiconductors,
vacancies (crystal),
wide band gap semiconductors,
zinc compounds
- 71.55.Gs
Impurity and defect levels in II-VI semiconductors - 75.50.Pp
Magnetic semiconductors - 75.30.Cr
Saturation moments and magnetic susceptibilities in magnetically ordered materials - 75.30.Et
Exchange and superexchange interactions in magnetically ordered materials - 75.50.Dd
Nonmetallic ferromagnetic materials - 71.20.Nr
Electronic structure of crystalline semiconductor compounds - YEAR: 2009
PUBLICATION DATA
0021-8979 (print)
1089-7550 (online)
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