Interaction of neutral vacancies and interstitials with the Si(001) surface

Physical Review B - Condensed Matter and Materials Physics

Volumn 70, Issue 4, 2004, Pages

  Kirichenko, Taras A ^a   Banerjee, Sanjay K ^a   Hwang, Gyeong S ^a  

^a The University of Texas at Austin   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

SILICON;

ARTICLE; CHEMICAL INTERACTION; DENSITY FUNCTIONAL THEORY; ELECTRON; ENERGY; NEUTRAL VACANCY; PHYSICAL CHEMISTRY; SEMICONDUCTOR; STATISTICAL SIGNIFICANCE; SURFACE PROPERTY;

EID: 42749106920     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.70.045321     Document Type: Article

References (44)

1. R. J. Hamers and Kohler, J. Vac. Sci. Technol. A 7, 2854 (1989).
2. R. J. Hamers, R. M. Tromp, and J. E. Demuth, Phys. Rev. B 34, 5343 (1986).
3. T. Aruga and Y. Murata, Phys. Rev. B 34, 5654 (1986).
4. Z. Y. Zhang and H. Metiu, Phys. Rev. B 48, 8166 (1993).
5. F. H. Stillinger and T. A. Weber, Phys. Rev. B 31, 5262 (1985).
6. K. C. Low, H. S. Lim, and C. K. Ong, J. Phys.: Condens. Matter 6, 9551 (1994).
7. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
8. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
9. G. Kresse and J. Furthmuller, VASP the Guide (Vienna University of Technology, Vienna, 2001); G. Kresse and J. Hafner, Phys. Rev. B 47, RC558 (1993); G. Kresse and J. Furthmuller, Comput. Mater. Sci. 6, 15 (1996); Phys. Rev. B 54, 11 169 (1996).
10. G. Kresse and J. Furthmuller, VASP the Guide (Vienna University of Technology, Vienna, 2001); G. Kresse and J. Hafner, Phys. Rev. B 47, RC558 (1993); G. Kresse and J. Furthmuller, Comput. Mater. Sci. 6, 15 (1996); Phys. Rev. B 54, 11 169 (1996).
11. G. Kresse and J. Furthmuller, VASP the Guide (Vienna University of Technology, Vienna, 2001); G. Kresse and J. Hafner, Phys. Rev. B 47, RC558 (1993); G. Kresse and J. Furthmuller, Comput. Mater. Sci. 6, 15 (1996); Phys. Rev. B 54, 11 169 (1996).
12. G. Kresse and J. Furthmuller, VASP the Guide (Vienna University of Technology, Vienna, 2001); G. Kresse and J. Hafner, Phys. Rev. B 47, RC558 (1993); G. Kresse and J. Furthmuller, Comput. Mater. Sci. 6, 15 (1996); Phys. Rev. B 54, 11 169 (1996).
13. W. Kohn, A. D. Becke, and R. G. Parr, J. Phys. Chem. 100, 12974 (1996).
14. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
15. G. Kresse and J. Hafner, J. Phys.: Condens. Matter 6, 8245 (1994).
16. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
17. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
18. H. Jonsson, G. Mills, and K. W. Jacobsen, in Classical and Quantum Dynamics in Condensed Phase Simulations, edited by B. J. Berne, G. Ciccotti, and D. F. Coker (World Scientific, Singapore, 1998), p. 385.
19. G. Henkelman, B. P. Uberuaga, and H. Jónsson, J. Chem. Phys. 113, 9901 (2000).
20. R. F. W. Bader, J. Chem. Phys. 73, 2871 (1980); R. F. W. Bader and H. Essen, ibid. 80, 1943 (1984); R. F. W Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, Oxford, 1960).
21. R. F. W. Bader, J. Chem. Phys. 73, 2871 (1980); R. F. W. Bader and H. Essen, ibid. 80, 1943 (1984); R. F. W Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, Oxford, 1960).
22. R. F. W. Bader, J. Chem. Phys. 73, 2871 (1980); R. F. W. Bader and H. Essen, ibid. 80, 1943 (1984); R. F. W Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, Oxford, 1960).
23. B. Silvi and A. Savin, Nature (London) 371, 683 (1994); A. D. Becke and K. E. Edgecombe, J. Chem. Phys. 92(9), 5397 (1990); B. Silvi, J. Phys. Chem. A 107(17), 3081 (2003).
24. B. Silvi and A. Savin, Nature (London) 371, 683 (1994); A. D. Becke and K. E. Edgecombe, J. Chem. Phys. 92(9), 5397 (1990); B. Silvi, J. Phys. Chem. A 107(17), 3081 (2003).
25. B. Silvi and A. Savin, Nature (London) 371, 683 (1994); A. D. Becke and K. E. Edgecombe, J. Chem. Phys. 92(9), 5397 (1990); B. Silvi, J. Phys. Chem. A 107(17), 3081 (2003).
26. D. J. Chadi, Phys. Rev. Lett. 43, 43 (1979).
27. N. Roberts and R. J. Needs, Surf. Sci. 236, 112 (1990); J. E. Northrup, Phys. Rev. B 47, 10032 (1993); J. Fritsch and P. Pavone, Surf. Sci. 344, 159 (1995).
28. N. Roberts and R. J. Needs, Surf. Sci. 236, 112 (1990); J. E. Northrup, Phys. Rev. B 47, 10032 (1993); J. Fritsch and P. Pavone, Surf. Sci. 344, 159 (1995).
29. N. Roberts and R. J. Needs, Surf. Sci. 236, 112 (1990); J. E. Northrup, Phys. Rev. B 47, 10032 (1993); J. Fritsch and P. Pavone, Surf. Sci. 344, 159 (1995).
30. A. Redondo and W. A. Goddard III, J. Vac. Sci. Technol. 21, 344 (1982); Z. Jing and J. L. Whitten, Surf. Sci. 274, 106 (1992).
31. A. Redondo and W. A. Goddard III, J. Vac. Sci. Technol. 21, 344 (1982); Z. Jing and J. L. Whitten, Surf. Sci. 274, 106 (1992).
32. G. S. Hwang and W. A. Goddard, Phys. Rev. B 65, 233205 (2002).
33. T. Uda and K. Terakura, Phys. Rev. B 53, 6999 (1996).
34. G. D. Watkins, in Defects and Their Structure in Non-metallic Solids, edited by B. Henderson and A. E. Hughes (Plenum, New York, 1976), p. 203; G. D. Watkins, in Deep Centers in Semiconductors, edited by S. T. Pantelides (Gordon and Breach, New York, 1986), p. 147.
35. G. D. Watkins, in Defects and Their Structure in Non-metallic Solids, edited by B. Henderson and A. E. Hughes (Plenum, New York, 1976), p. 203; G. D. Watkins, in Deep Centers in Semiconductors, edited by S. T. Pantelides (Gordon and Breach, New York, 1986), p. 147.
36. M. I. J. Probert and M. C. Payne, Phys. Rev. B 67, 075204 (2003).
37. L. J. Munro and D. J. Wales, Phys. Rev. B 59, 3969 (1999).
38. O. Sugino and A. Oshiyama, Phys. Rev. Lett. 68, 1858 (1992).
39. O. Pankratov, H. Huang, T. Diaz delaRubia, and C. Mailhiot, Phys. Rev. B 56, 13 172 (1997).
40. M. J. Puska, S. Poykko, M. Pesola and R. M. Nieminen, Phys. Rev. B 58, 1318 (1998).
41. T. Kirichenko, G. S. Hwang, and S. K. Banerjee, Surf. Sci. 555, 187 (2004).
42. R. J. Needs, J. Phys.: Condens. Matter 11, 10437 (1999).
43. K. Kato, J. Phys.: Condens. Matter 5, 6387 (1993).
44. G. Brocks, P. J. Kelly and R. Car, Phys. Rev. Lett. 66, 1729 (1991).