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Nitrogen vacancies at InN surfaces: A theoretical study
3.P. D. C. King, T. D. Veal, C. F. McConville, F. Fuchs, J. Furthmüller, F. Bechstedt, J. Schörmann, D. J. As, K. Lischka, H. Lu, and W. J. Schaff, Phys. Rev. B 77, 115213 (2008).
11.V. Darakchieva, T. Hofmann, M. Schubert, B. E. Sernelius, B. Monemar, P. O. A. Perrson, F. Giuliani, E. Alves, H. Lu, and W. J. Schaff, Appl. Phys. Lett. 94, 022109 (2009).
13.P. D. S. King, T. D. Veal, C. F. McConville, F. Fuchs, J. Furthmüller, F. Bechstedt, P. Schley, R. Goldhahn, J. Schörmann, D. J. As, K. Lischka, D. Muto, H. Naoi, Y. Nanishi, H. Lu, and W. J. Schaff, Appl. Phys. Lett. 91, 092101 (2007).
15.A. Rizzi, private communication (March 12, 2009).
18.We verified that the electronic properties of an InN containing a N vacancy are confirmed by employing an approach.
20.Although, the actual defect concentration may depend of the exchange and correlation functional employed in the DFT calculations, the qualitative picture of vacancy accumulation at surface would still hold. Indeed, the difference in bulk versus surface defect formation energy is much larger than the dependence of the defect formation energies on the functional.
22.The nudged elastic band technique was applied to get as proposed by G. Henkelman, B. P. Uberuaga, and H. Jónsson, J. Chem. Phys. 113, 9901 (2000);
22.We considered a diffusion path typical of tetrahedral semiconductor materials, see, e.g., R. Rurali, E. Hernández, P. Godignon, J. Rebollo, and P. Ordejón, Comput. Mater. Sci. 27, 36 (2003).
23. corresponds to the phonon frequency in the direction perpendicular to the surface and, for InN, has a value of (Ref. 24).
24.V. Y. Davydov, V. V. Emstev, I. N. Goncharuk, A. N. Smirnov, V. D. Petrikov, V. V. Mamutin, V. A. Vekshin, and S. V. Ivanov, Appl. Phys. Lett. 75, 3297 (1999).
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