Ab initio study of reflectance anisotropy spectra of a submonolayer oxidized Si(100) surface

Physical Review B - Condensed Matter and Materials Physics

Volumn 71, Issue 3, 2005, Pages

  Incze, André ^a,b   Del Sole, Rodolfo ^b   Onida, Giovanni ^a  

^a UNIVERSITY OF MILAN   (Italy)

^b UNIVERSITY OF ROME TOR VERGATA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

DIMER; OXYGEN; SILICON;

AB INITIO CALCULATION; ADSORPTION; ARTICLE; CHEMICAL BOND; DECOMPOSITION; DENSITY FUNCTIONAL THEORY; OXIDATION; REFLECTANCE ANISOTROPY SPECTROSCOPY; REFLECTOMETRY; SURFACE PROPERTY;

EID: 15444372540     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.71.035350     Document Type: Article

References (44)

1. I. J. R. Baumvol, Surf. Sci. Rep. 36, 1 (1999).
2. A. Selloni, P. Marsella, and R. Del Sole, Phys. Rev. B 33, 8885 (1986).
3. E. G. Keim, L. Wolterbeek, and A. van Silfhout, Surf. Sci. 180, 565 (1987).
4. T. Uchiyama and M. Tsukada, Surf. Sci. 357, 509 (1996).
5. T. Uchiyama and M. Tsukada, Phys. Rev. B 53, 7917 (1996).
6. T. Uchiyama, T. Uda, and K. Terakura, Surf. Sci. 433, 896 (1999).
7. Y. Widjaja and C. B. Musgrave, J. Chem. Phys. 116, 5774 (2002).
8. H. Watanabe, K. Kato, T. Uda, K. Fujita, M. Ichikawa, T. Kawamura, and K. Terakura, Phys. Rev. Lett. 80, 345 (1998).
9. K. Kato, T. Uda, and K. Terakura, Phys. Rev. Lett. 80, 2000 (1998).
10. K. Kato and T. Uda, Phys. Rev. B 62, 15 978 (2000).
11. H. Kageshima and K. Shiraishi, Phys. Rev. Lett. 81, 5936 (1998).
12. T. Yasuda, S. Yamasaki, M. Nishizawa, N. Miyata, A. Shklyaev, M. Ichikawa, T. Matsudo, and T. Ohta, Phys. Rev. Lett. 87, 037403 (2001).
13. T. Matsudo, T. Ohta, T. Yasuda, M. Nishizawa, N. Miyata, S. Yamasaki, A. A. Shklyaev, and M. Ichikawa, J. Appl. Phys. 91, 3637 (2002).
14. A. Pasquarello, M. S. Hybertsen, and R. Car, Nature (London) 396, 58 (1998).
15. T. Nakayama and M. Murayama, Appl. Phys. Lett. 77, 4286 (2000).
16. K. Nakajima, Y. Okazaki, and K. Kimura, Phys. Rev. B 63, 113314 (2001).
17. T. Yasuda, N. Kumagai, M. Nishizawa, S. Yamasaki, H. Oheda, and K. Yamabe, Phys. Rev. B 67, 195338 (2003).
18. R. Shioda and J. van der Weide, Phys. Rev. B 57, R6823 (1998).
19. U. Rossow, L. Mantese, and D. E. Aspnes, J. Vac. Sci. Technol. B 14, 3070 (1996).
20. F. Manghi, R. Del Sole, A. Selloni, and E. Molinari, Phys. Rev. B 41, 9935 (1990).
21. R. Del Sole, in Photonic Probes of Surfaces, edited by P. Halevi, (Elsevier, Amsterdam 1995), p. 131.
22. See, e.g., A. Marini, G. Onida, and R. Del Sole, Phys. Rev. B 64, 195125 (2001).
23. C. Hogan, R. Del Sole, and G. Onida, Phys. Rev. B 68, 035405 (2003).
24. C. Castillo, B. S. Mendoza, W. G. Schmidt, P. H. Hahn, and F. Bechstedt, Phys. Rev. B 68, 041310(R) (2003).
25. P. Monachesi, M. Palummo, R. Del Sole, A. Grechnev, and O. Eriksson, Phys. Rev. B 68, 035426 (2003).
26. P. Hohenberg and W. Kohn, Phys. Rev. B 136, B864 (1964).
27. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
28. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
29. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
30. G. B. Bachelet, D. R. Hamann, and M. Schlüter, Phys. Rev. B 26, 4199 (1982).
31. G. Herzberg, Molecular Spectra and Molecular Structure, 2nd ed. (Van Nostrand Reinhold, New York, 1950).
32. M. Bogey, B. Delcroix, A. Walters, and J.-C. Guillemin, J. Mol. Spectrosc. 175, 421 (1996).
33. L. Levien, C. T. Prewitt, and D. J. Weidner, Am. Mineral. 65, 920 (1980).
34. X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, and D. C. Allan, Comput. Mater. Sci. 25, 478 (2002).
35. A. Ramstad, G. Brocks, and P. J. Kelly, Phys. Rev. B 51, 14 504 (1995).
36. M. Palummo, G. Onida, R. Del Sole, and B. S. Mendoza, Phys. Rev. B 60, 2522 (1999).
37. K. Seino, W. G. Schmidt, and F. Bechstedt, Phys. Rev. Lett. 93, 036101 (2004).
38. T. Uozumi, Y. Tomiyoshi, N. Suehira, Y. Sugawara, and S. Morita, Appl. Surf. Sci. 188, 279 (2002).
39. R. B. Lehoucq, D. C. Sorensen, and C. Yang, ARPACK Users' Guide: Solution of Large-Scale Eigenvalue Problems with Implicitly Restarted Arnoldi Methods (SIAM, Philadelphia, 1998); www.caam.rice.edu/software/ARPACK
40. C. Kress, A. Shkrebtii, and R. Del Sole, Surf. Sci. 377, 398 (1997).
41. J. D. Pack and H. J. Monkhorst, Phys. Rev. B 16, 1748 (1977).
42. 3 L in only a few seconds. As a consequence, the well-known surface-originating negative RAS peaks at low energy disappear almost immediately (see Figs. 5 and 6 in Ref. 13).
43. → vectors are enough for achieving convergence, approximatively 1/5 of the initial basis size.
44. →-point sampling.