First principle simulations of the surface diffusion of Si and Me adatoms on the Si(111) √3 × √3 -Me surface, Me = Al, Ga, In, Pb

Surface Science

Volumn 605, Issue 19-20, 2011, Pages 1866-1871

  Luniakov, Y V ^a  

^a INSTITUTE OF AUTOMATION AND CONTROL PROCESSES   (Russian Federation)

Author keywords

Al; Diffusion path; Ga; In; Pb; Si(111) 3 3; Vacancy

Indexed keywords

DIFFUSION PATH; FIRST PRINCIPLE SIMULATION; MINIMAL ENERGY; NUDGED ELASTIC BAND; SI (1 1 1); SINGLE DEFECT;

ADATOMS; DEFECTS; DIFFUSION; GALLIUM; LEAD;

SILICON;

EID: 79961032627     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2011.06.027     Document Type: Article

References (32)

1. Y.W. Mo Phys. Rev. Lett. 71 1993 2923
2. E. Ganz, S.K. Theiss, I.-S. Hwang, and J.A. Golovchenko Phys. Rev. Lett. 68 1992 1567
3. H. Hibino, and T. Ogino Phys. Rev. B 54 1996 5763
4. K.H. Hibino, and T. Ogino Surf. Sci. 328 1995 L547
5. E. Kaxiras, and J. Erlebacher Phys. Rev. Lett. 72 1994 1714
6. R. van Gastel, E. Somfai, S.B. van Albada, W. van Saarloos, and J.W.M. Frenken Phys. Rev. Lett. 86 2001 1562
7. J.B. Hannon Phys. Rev. Lett. 79 1997 2506
8. J.E. Northrup Phys. Rev. Lett. 53 1984 683
9. J. Zegenhagen, J.R. Patel, P. Freeland, D.M. Chen, J.A. Golovchenko, P. Bedrossian, and J.E. Northrup Phys. Rev. B 39 1989 1298
10. J.M. Nicholls, B. Reihl, and J.E. Northrup Phys. Rev. B 35 1987 4137
11. T. Thundat, S.M. Mohapatra, B.N. Dev, W.M. Gibson, and T.P. Das J. Vac. Sci. Technol. 6 1988 681
12. J.E. Northrup Phys. Rev. B 37 1988 8513
13. J.M. Ricart, J. Rubio, and F. Illas Phys. Rev. B 42 1990 5212
14. J. Nogami, S. Park, and C.F. Quate Surf. Sci. 203 1988 L631
15. J. Nogami, S. Park, and C.F. Quate J. Vac. Sci. Technol. B 6 1988 1479
16. E. Ganz, I.-S. Hwang, F. Xiong, S.K. Theiss, and J.A. Golovchenko Surf. Sci. 257 1991 259
17. T.-L. Chan Phys. Rev. B 68 2003 045410
18. D.M. Ceperley, and B.J. Alder Phys. Rev. Lett. 45 1980 566
19. J.P. Perdew, and A. Zunger Phys. Rev. B 23 1981 5048
20. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758
21. G. Kresse, and J. Hafner Phys. Rev. B 47 1993 558
22. G. Kresse, and J. Hafner Phys. Rev. B 49 1994 14251
23. G. Kresse, and J. Furthmuller Phys. Rev. B 54 1996 11169
24. G. Kresse, and J. Furthmuller Comput. Mater. Sci. 6 1996 15
25. G. Henkelman, B.P. Uberuaga, and H. Jonsson J. Chem. Phys. 113 2000 9901
26. G. Henkelman, and H. Jonsson J. Chem. Phys. 113 2000 9978
27. E. Bitzek, P. Koskinen, F.F. Gähler, M.F. Moseler, and P. Gumbsch Phys. Rev. Lett. 97 2006 170201
28. F. Ortmann, W.G. Schmidt, and F. Bechstedt Phys. Rev. Lett. 95 2005 186101
29. Properties of Silicon (INSPEC, The Institute of Electrical Engineers, London, 1988). For the activation energy of In diffusion the data recalculated by Hibino and Ogino [3] from the value listed in Fuller and Ditzenberger [30] has been used.
30. C.S. Fuller, and J.A. Ditzenberger J. Appl. Phys. 27 1956 544
31. D.V. Gruznev, D.A. Olyanich, D.N. Chubenko, O.A. Utas, private communications.
32. Far Eastern Computational Resource http://www.cc.dvo.ru/