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Barrier to Migration of the Intrinsic Defects in Silicon in Different Charged System Using First-principles Calculations

Published online by Cambridge University Press:  01 February 2011

Jinyu Zhang
Jinyu Zhang*
Affiliation:
Fujitsu R&D Center Co. Ltd, Room B1003, Eagle Run Plaza No.26 Xiaoyun Road, Chaoyang District Beijing, China Yoshio Ashizawa and Hideki Oka Fujitsu Laboratories Ltd. 50 Fuchigami, Akiruno, Tokyo, 197-0833, Japan
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Abstract

Using density functional theory (DFT) calculations within the generalized gradient approximation (GGA), we have investigated the structure, energies and diffusion behavior of Si defects including interstitial, vacancy, FFCD and divacancy in various charged states.

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References

[1] CASTEP, MS Modeling Getting Started, San Diego: Accelrys Software Inc., 2004.Google Scholar
[2] Perdew, J.P.; Burke, K.; Ernzerhof, M., Phys. Rev. Lett., 77, 3865 (1996).Google Scholar
[3] Vanderbilt, D., Phys. Rev. B 41, 7892(1990).Google Scholar
[4] Monkhorst, H. J. and Pack, J. D., Phys. Rev. B 13, 5188(1976).Google Scholar
[5] Kresse, G. and Furthmuller, J., Phys. Rev. B 54, 11169(1996).Google Scholar
[6] Scheffler, M., Vigneron, J. P., and Bachlet, G. B., Phys. Rev. B 31, 6541(1985).Google Scholar
[7] Govind, N., Petersen, M., Fitzgerald, G., King-Smith, D., Andzelm, J., Computat. Mater. Sci., 28, 250–258(2003).Google Scholar
[8] Jeong, J. and Oshiyama, A., Phys. Rev. B 64, 235204(2001).Google Scholar
[9] and, K. Al-Mushadani Needs, R. J., Phys. Rev. B 68, 235205(2003).Google Scholar
[10] Needs, R. J., J. Phys.: Condens. Matter 11, 10437(1999).Google Scholar
[11] Cargoni, F., Gatti, C., and Colombo, L., Phys. Rev. B 57, 170 (1998).Google Scholar
[12] Watkins, G. D., Mater. Sci. Semi. Proc. 3, 227(2000), and references therein.Google Scholar
[13] Leung, W. K., Needs, R. J., and Rajagopal, G., Phys. Rev. Lett. 83, 2351(1999).Google Scholar
[14] Bar-Yam, Y. and Joannopoulos, J. D., Phys. Rev. Lett. 52, 1129(1984).Google Scholar
[15] Puska, M.J., Poykko, S., Pesola, M., and Nieminen, R.M., Phys. Rev. B 58, 1318 (1998).Google Scholar
[16] Probert, M. I. J. and Payne, M.C., Phys. Rev. B 67, 075204(2003).Google Scholar
[17] Goedecker, S., Deutsch, T., and Billard, L., Phys. Rev. Lett. 88, 235501(2002).Google Scholar
[18] Tang, M., Colombo, L., Zhu, J. and Rubia, T. Diaz de la, Phys. Rev. B 55, 14279 (1997-I).Google Scholar
[19] Watkins, G. D. and Corbett, J. W., Phys. Rev. A 138, A543 (1965).Google Scholar
[20] Hwang, G. S. and Goddard, W. A., Phys. Rev. B 65, 233205(2002).Google Scholar
[21] Bracht, H., Pedersen, J. F., Zangenberg, N., Larsen, A. N., Haller, E. E., Lulli, G., and Posselt, M., Phys. Rev. Lett. 24, 245502(2003).Google Scholar
[22] Magna, A. La, Coffa, S., and Colombo, L., Phys. Rev. Lett. 82, 1720(1999).Google Scholar