Reverse Monte Carlo modeling of amorphous silicon

Physical Review B - Condensed Matter and Materials Physics

Volumn 69, Issue 19, 2004, Pages

  Biswas, Parthapratim ^a   Atta Fynn, Raymond ^a   Drabold, D A ^a  

^a OHIO UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

SILICON DIOXIDE;

ALGORITHM; ARTICLE; CHEMICAL BOND; COMPARATIVE STUDY; MATHEMATICAL ANALYSIS; MONTE CARLO METHOD; PHYSICS; SEMICONDUCTOR; STRUCTURE ANALYSIS;

EID: 42749101057     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.69.195207     Document Type: Article

References (29)

1. W.H. Zachariasen, J. Am. Chem. Soc. 54, 3841 (1932).
2. D.E. Polk, J. Non-Cryst. Solids 5, 365 (1971).
3. L. Guttman, in Structure and Excitations of Amorphous Solids, edited by G. Lucovsky and F. L. Galeiner, AIP Conf. Proc. 31 (AIP, New York, 1976), p. 268.
4. F. Wooten, K. Winer, and D. Weaire, Phys. Rev. Lett. 54, 1392 (1985).
5. G.T. Barkema and N. Mousseau, Phys. Rev. B 62, 4985 (2000).
6. R. Car and M. Parrinello, Phys. Rev. Lett. 60, 204 (1988)
7. B.R. Djordjević, M.F. Thorpe, and F. Wooten, Phys. Rev. B 52, 5685 (1995).
8. F.H. Stillinger and T.A. Weber, Phys. Rev. B 31, 5262 (1995).
9. J.F. Justo, M.Z. Bazant, E. Kaxiras, V.V. Bulatov, and S. Yip, Phys. Rev. B 58, 2539 (1998).
10. P.N. Keating, Phys. Rev. 145, 637 (1966).
11. J.M. Holender and G.J. Morgan, J. Phys.: Condens. Matter 3, 1947 (1991).
12. O. Gereben and L. Pusztai, Phys. Rev. B 50, 14 136 (1994).
13. L. Pusztai and O. Gereben, J. Non-Cryst. Solids 192&193, 640 (1995).
14. J.K. Walters and R.J. Newport, Phys. Rev. B 53, 2405 (1996)
15. R.L. McGreevy, J. Phys.: Condens. Matter 13, R877 (2001).
16. R.L. McGreevy and L. Pusztai, Mol. Simul. 1, 359 (1988).
17. S. Gurman and R.L. McGreevy, J. Phys.: Condens. Matter 2, 9463 (1990).
18. D.A. Keen and R.L. McGreevy, Nature (London) 344, 423 (1990).
19. The peak at 60° is unphysical inasmuch as the continuous random network model of amorphous silicon is valid. High quality continuous random networks obtained via WWW algorithm do not show any such peak near 60° in the bond angle distribution. There is, however, no experimental evidence to the best of our knowledge that indicates absence or presence of such a peak.
20. J.M. Gibson and M.M.J. Treacy, Phys. Rev. Lett. 78, 1074 (1999).
21. M.G. Tucker, M.T. Dove, and D.A. Keen, J. Appl. Crystallogr. 34, 630 (2001).
22. This observation is equally true in the context of original WWW model as pointed out by Winer and Wooten (Ref. 29) and was remedied in their work by making the number of bond switching per atom above a certain minimal value.
23. P. Ordejón, E. Artacho, and J.M. Soler, Phys. Rev. B 53, 10 441 (1996).
24. J. Harris, Phys. Rev. B 31, 1770 (1985).
25. J.P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
26. K. Laaziri, S. Kycia, S. Roorda, M. Chicoine, J.L. Robertson, J. Wang, and S.C. Moss, Phys. Rev. Lett. 82, 3460 (1999).
27. J. Fortner and J.S. Lannin, Phys. Rev. B 39, 5527 (1989).
28. Although we are not aware of any mathematical proof, large continuous random network models of amorphous tetrahedral semi-conductors obtained by WWW algorithm exhibit a bond angle distribution P(cos θ) very close to a Gaussian distribution. See, for example, J. Dong and D.A. Drabold, Phys. Rev. B 54, 10 284 (1996).
29. F. Wooten and D. Weaire., in Solid State Physics, edited by H. Ehrenreich and D. Turnbull (Academic Press, New York, 1987), Vol. 40.