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Formation and destabilization of Ga interstitials in GaAsN: Experiment and theory

Laukkanen, P.; Punkkinen, M. P. J.; Puustinen, J.; Levamaki, H.; Tuominen, M.; Schulte, Karina LU ; Dahl, J.; Lang, J.; Zhang, H. L. and Kuzmin, M., et al. (2012) In Physical Review B (Condensed Matter and Materials Physics) 86(19).
Abstract
Using first-principles total energy calculations we have found complex defects induced by N incorporation in GaAsN. The formation energy of the Ga interstitial atom is very significantly decreased due to local effects within the defect complex. The stability of the Ga interstitials is further increased at surfaces. The present results suggest that the energetically favorable Ga interstitial atoms are much more abundant in GaAsN than the previously considered N defects, which have relatively large formation energies. Our synchrotron radiation core-level photoemission measurements support the computational results. The formation of harmful Ga interstitials should be reduced by incorporating large group IV B atoms in GaAsN.
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publication status
published
subject
in
Physical Review B (Condensed Matter and Materials Physics)
volume
86
issue
19
publisher
American Physical Society
external identifiers
  • wos:000310867600002
  • scopus:84869034405
ISSN
1098-0121
DOI
10.1103/PhysRevB.86.195205
language
English
LU publication?
yes
id
d1729048-3f30-4804-9d04-08a2ba25e054 (old id 3256326)
date added to LUP
2012-12-27 09:11:43
date last changed
2017-01-01 06:16:46
@article{d1729048-3f30-4804-9d04-08a2ba25e054,
  abstract     = {Using first-principles total energy calculations we have found complex defects induced by N incorporation in GaAsN. The formation energy of the Ga interstitial atom is very significantly decreased due to local effects within the defect complex. The stability of the Ga interstitials is further increased at surfaces. The present results suggest that the energetically favorable Ga interstitial atoms are much more abundant in GaAsN than the previously considered N defects, which have relatively large formation energies. Our synchrotron radiation core-level photoemission measurements support the computational results. The formation of harmful Ga interstitials should be reduced by incorporating large group IV B atoms in GaAsN.},
  articleno    = {195205},
  author       = {Laukkanen, P. and Punkkinen, M. P. J. and Puustinen, J. and Levamaki, H. and Tuominen, M. and Schulte, Karina and Dahl, J. and Lang, J. and Zhang, H. L. and Kuzmin, M. and Palotas, K. and Johansson, B. and Vitos, L. and Guina, M. and Kokko, K.},
  issn         = {1098-0121},
  language     = {eng},
  number       = {19},
  publisher    = {American Physical Society},
  series       = {Physical Review B (Condensed Matter and Materials Physics)},
  title        = {Formation and destabilization of Ga interstitials in GaAsN: Experiment and theory},
  url          = {http://dx.doi.org/10.1103/PhysRevB.86.195205},
  volume       = {86},
  year         = {2012},
}