First-principles study of the dissociative adsorption of on the Si(100) surface

Physical Review B - Condensed Matter and Materials Physics

Volumn 58, Issue 8, 1998, Pages 4903-4908

  Lee, Sung Hoon ^a   Kang, Myung Ho ^a  

^a Pohang University of Science and Technology (POSTECH)   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001241969     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.58.4903     Document Type: Article

References (33)

1. F. Bozso and Ph. Avouris, Phys. Rev. Lett. 57, 1185 (1986).
2. R. J. Hamers, Ph. Avouris, and F. Bozso, Phys. Rev. Lett. 59, 2071 (1987).
3. A. L. Johnson, M. M. Walczak, and T. E. Madey, Langmuir 4, 277 (1988).
4. M. J. Dresser, P. A. Taylor, R. M. Wallace, W. J. Choyke, and J. T. Yates, Jr., Surf. Sci. 218, 75 (1989).
5. M. Fujisawa, Y. Taguchi, Y. Kuwahara, M. Onchi, and M. Nishijima, Phys. Rev. B 39, 12 918 (1989).
6. C. U. S. Larsson and A. S. Flodström, Surf. Sci. 241, 353 (1991).
7. P. J. Chen, M. L. Colaianni, and J. T. Yates, Jr., Surf. Sci. 274, L605 (1992).
8. E. K. Hlil, L. Kubler, J. L. Bischoff, and D. Bolmont, Phys. Rev. B 35, 5913 (1987).
9. F. Bozso and Ph. Avouris, Phys. Rev. B 38, 3937 (1988).
10. J. L. Bischoff, F. Lutz, D. Bolmont, and L. Kubler, Surf. Sci. 248, L240 (1991).
11. C. U. S. Larsson, C. B. M. Andersson, N. P. Prince, and A. S. Flodström, Surf. Sci. 271, 349 (1992).
12. J. L. Bischoff, L. Kubler, D. Bolmont, C. A. Sébenne, J.-P. Lacharme, J. E. Bonnet, and K. Hricovini, Surf. Sci. 293, 35 (1993).
13. G. Dufour, F. Rochet, H. Roulet, and F. Sirotti, Surf. Sci. 304, 33 (1994).
14. S. M. Chérif, J.-P. Lacharme, and C. A. Sébenne, Surf. Sci. 262, 33 (1992).
15. N. Franco, J. Avila, M. E. Davila, M. C. Asensio, D. P. Woodruff, O. Schaff, V. Fernandez, K.-M. Schindler, V. Fritzsche, and A. M. Bradshaw, Phys. Rev. Lett. 79, 673 (1997).
16. R.-H. Zhou, P.-L. Cao, and S.-B. Fu, Surf. Sci. 249, 129 (1991).
17. N. W. Moriarty and P. V. Smith, Surf. Sci. 265, 168 (1992).
18. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
19. Phys. Rev. Lett.J. P. PerdewK. BurkeM. Ernzerhof78, 1396(E) (1997).
20. J. A. White and D. M. Bird, Phys. Rev. B 50, 4954 (1994).
21. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
22. L. Kleinman and D.M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
23. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
24. K. Laasonen, A. Pasquarello, R. Car, C. Lee, and D. Vanderbilt, Phys. Rev. B 47, 10 142 (1993).
25. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992). In the present calculations we adopted the indirect approach, where the preconditioned conjugate-gradient method is applied to diagonalization of the non-self-consistent Hamiltonian rather than to minimization of the Kohn-Sham energy functional as in the usual direct approach.
26. D. D. Johnson, Phys. Rev. B 38, 12 807 (1988). In order to reduce charge sloshing and thus guarantee stable and rapid convergence of the valence electron density, we preconditioned the mixing coefficients for the first iteration as (Formula presented) with (Formula presented) where (Formula presented) and (Formula presented) were usually taken to be 0.5 and 0.1 Ry, respectively. For the subsequent iterations the Johnson’s scheme was applied.
27. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
28. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
29. S. H. Lee, J. H. Kang, and M. H. Kang, J. Korean Phys. Soc. 31, 811 (1997).
30. A. Ramstad, G. Brocks, and P. J. Kelly, Phys. Rev. B 51, 14 504 (1995), and references therein.
31. H. Over, J. Wasserfall, W. Ranke, C. Ambiatello, R. Sawitzki, D. Wolf, and W. Moritz, Phys. Rev. B 55, 4731 (1997).
32. CRC Handbook of Chemistry and Physics, 76th ed., edited by D. R. Lide (CRC Press, New York, 1995).
33. W. Ranke, Surf. Sci. 342, 281 (1995).