Structural model of amorphous silicon annealed with tight binding

Physical Review B - Condensed Matter and Materials Physics

Volumn 74, Issue 20, 2006, Pages

  Bernstein, N ^a   Feldman, J L ^a,b   Fornari, M ^c  

^a NAVAL RESEARCH LABORATORY   (United States)

^b George Mason University   (United States)

^c CENTRAL MICHIGAN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33750905080     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.74.205202     Document Type: Article

References (73)

1. B. Kramer and D. Weaire, in Amorphous Semiconductors, edited by, M. Brodsky, (Springer, Berlin, 1979), Vol. 36.
2. G. T. Barkema and N. Mousseau, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.4985 62, 4985 (2000).
3. L. Pusztai and S. Kugler, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/17/17/009 17, 2617 (2005).
4. J. Fortner and J. S. Lannin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.39.5527 39, R 5527 (1989).
5. K. Laaziri, S. Kycia, S. Roorda, M. Chicoine, J. L. Robertson, J. Wang, and S. C. Moss, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.3460 82, 3460 (1999), and references therein;
6. K. Laaziri, S. Kycia, S. Roorda, M. Chicoine, J. L. Robertson, J. Wang, and S. C. Moss, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60.13740 60, 13 520 (1999).
7. J. S. Custer, M. O. Thompson, D. C. Jacobson, J. M. Poate, S. Roorda, W. C. Sinke, and F. Spaepen, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.111121 64, 437 (1994).
8. M. Wakagi, K. Ogata, and A. Nakano, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50.10666 50, 10666 (1994).
9. A. Filipponi, F. Evangelisti, M. Benfatto, S. Mobilio, and C. R. Natoli, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.40.9636 40, 9636 (1989).
10. D. Beeman, R. Tsu, and M. F. Thorpe, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.32.874 32, 874 (1985).
11. J. H. Stathis, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.40.1232 40, 1232 (1989).
12. J. M. Gibson and M. M. J. Treacy, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.78.1074 78, 1074 (1997).
13. M. M. J. Treacy, J. M. Gibson, and P. J. Keblinski, J. Non-Cryst. Solids JNCSBJ 0022-3093 10.1016/S0022-3093(98)00371-8 231, 99 (1998).
14. F. Wooten, K. Winer, and D. Weaire, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.54.1392 54, 1392 (1985).
15. M. D. Kluge, J. R. Ray, and A. Rahman, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.36.4234 36, 4234 (1987).
16. P. C. Kelires and J. Tersoff, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.61.562 61, 562 (1988).
17. W. D. Luedtke and U. Landman, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.37.4656 37, 4656 (1988).
18. I. Stich, R. Car, and M. Parrinello, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.44.11092 44, 11092 (1991).
19. S. Kugler, L. Pusztai, L. Rosta, P. Chieux, and R. Bellissent, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.48.7685 48, 7685 (1993).
20. G. Servalli and L. Colombo, Europhys. Lett. EULEEJ 0295-5075 22, 107 (1993).
21. G. H. Gilmer and C. Roland, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.112243 65, 824 (1994).
22. G. T. Barkema and N. Mousseau, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.4358 77, 4358 (1996).
23. S. M. Nakhmanson, P. M. Voyles, N. Mousseau, G. T. Barkema, and D. A. Drabold, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.235207 63, 235207 (2001).
24. S. M. Nakhmanson and D. A. Drabold, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.15325 58, 15325 (1998).
25. J. L. Feldman, N. Bernstein, D. A. Papaconstantopoulos, and M. J. Mehl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.165201 70, 165201 (2004).
26. C. P. Herrero, Europhys. Lett. EULEEJ 0295-5075 10.1209/epl/i1998-00533-6 44, 734 (1998).
27. C. P. Herrero, J. Non-Cryst. Solids JNCSBJ 0022-3093 10.1016/S0022- 3093(00)00086-7 271, 18 (2000).
28. C. P. Herrero, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/12/3/305 12, 265 (2000).
29. J. L. Feldman, N. Bernstein, D. A. Papaconstantopoulos, and M. J. Mehl, J. Phys.: Condens. Matter JCOMEL 0953-8984 16, S5165 (2004).
30. F. Wooten (private communication).
31. J. L. Feldman, J. Q. Broughton, and F. Wooten, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.2152 43, 2152 (1991).
32. R. E. Cohen, M. J. Mehl, and D. A. Papaconstantopoulos, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50.14694 50, 14694 (1994).
33. M. J. Mehl and D. A. Papaconstantopoulos, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.4519 54, 4519 (1996).
34. M. J. Mehl and D. A. Papaconstantopoulos, in Topics in Computational Materials Science, edited by, C. Y. Fong, (World Scientific, Singapore, 1998), Chap., pp. 169-213.
35. http://cst-www.nrl.navy.mil/bind/
36. N. Bernstein, M. J. Mehl, D. A. Papaconstantopoulos, N. I. Papanicolaou, M. Z. Bazant, and E. Kaxiras, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62. 4477 62, 4477 (2000);
37. N. Bernstein, M. J. Mehl, D. A. Papaconstantopoulos, N. I. Papanicolaou, M. Z. Bazant, and E. Kaxiras, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65. 249902 65, 249902 (E) (2002).
38. W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, Numerical Recipes in FORTRAN, 2nd ed. (Cambridge University Press, Cambridge, 1992).
39. M. P. Allen and D. J. Tildesley, Computer Simulations of Liquids (Oxford University Press, Oxford, 1987).
40. E. P. Donovan, F. Spaepen, D. Turnbull, J. M. Poate, and D. C. Jacobson, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.334406 57, 1795 (1985).
41. F. A. Lindemann, Phys. Z. PHZTAO 0369-982X 11, 609 (1910).
42. P. G. Sanders and M. J. Aziz, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.371354 86, 4258 (1999).
43. M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, T. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.7260 58, 7260 (1998).
44. N. Bernstein, M. J. Mehl, and D. A. Papaconstantopoulos, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.075212 66, 075212 (2002).
45. S. Baroni, http://www.pwscf.org.
46. For all the first principles calculations we used a norm-conserving pseudopotential generated with the recipe of Von-Barth and Car with plane-wave cutoff of 16 Ry. Forces and energies are well converged. Only Γ point had been used to integrate in reciprocal space.
47. G. Q. Lu, E. Nygren, and M. J. Aziz, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.350243 70, 5323 (1991).
48. N. Bernstein, M. J. Aziz, and E. Kaxiras, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.61.6696 61, 6696 (2000).
49. The broadening of the a-Si static disorder peak by zero-point motion has been confirmed theoretically (Refs.).
50. S. Kugler, K. Kohary, K. Kádas, and L. Pusztai, Solid State Commun. SSCOA4 0038-1098 10.1016/S0038-1098(03)00435-6 127, 305 (2003).
51. S. T. Pantelides, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett. 57.2979 57, 2979 (1986).
52. P. A. Fedders and A. E. Carlsson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.39.1134 39, 1134 (1989).
53. R. Biswas, C. Z. Wang, C. T. Chan, K. M. Ho, and C. M. Soukoulis, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.63.1491 63, 1491 (1989).
54. P. A. Fedders, D. A. Drabold, and S. Klemm, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.4048 45, 4048 (1992).
55. J. M. Holender and G. J. Morgan, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/4/18/013 4, 4473 (1992).
56. S. T. Pantelides, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett. 58.1344 58, 1344 (1987).
57. P. C. Kelires and J. Tersoff, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.61.562 61, 562 (1988).
58. M. Fornari, M. Peressi, S. De Gironcoli, and A. Baldereschi, Europhys. Lett. EULEEJ 0295-5075 10.1209/epl/i1999-00413-7 47, 481 (1999).
59. M. Kumeda and T. Shimizu, Jpn. J. Appl. Phys. JJAPA5 0021-4922 10.1143/JJAP.19.L197 19, L197 (1980).
60. D. K. Biegelsen and M. Stutzmann, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.33.3006 33, 3006 (1986).
61. S. V. King, Nature (London) NATUAS 0028-0836 213, 1112 (1967).
62. R. J. Bell and P. Dean, Discuss. Faraday Soc. DFSOAW 0014-7664 10.1039/df9705000055 50, 55 (1970).
63. V. L. Gurevich, D. A. Parshin, and H. R. Schober, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.094203 67, 094203 (2003), and references therein.
64. J. Fabian, cond-mat/0104464 (unpublished), and references therein.
65. R. Biswas, A. M. Bouchard, W. A. Kamitakahara, G. S. Grest, and C. M. Soukoulis, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.60.2280 60, 2280 (1988).
66. Two recent suggestions for the boson peak in amorphous silicon come from a study of voids and extreme disorder, respectively in S. M. Nakhmanson and D. A. Drabold, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.61.5376 61, 5376 (2000), and
67. F. Finkemeier and W. von Niessen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.235204 63, 235204 (2001).
68. J. L. Feldman, P. B. Allen, and S. R. Bickham, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.3551 59, 3551 (1999).
69. W. A. Kamitakahara, C. M. Soukoulis, H. R. Shanks, U. Buchenau, and G. S. Grest, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.36.6539 36, 6539 (1987).
70. J. J. Dong and D. A. Drabold, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.80.1928 80, 1928 (1998).
71. R. S. Mulliken, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1740588 23, 1833 (1955).
72. R. S. Mulliken, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1740589 23, 1841 (1955).
73. http://cst-www.nrl.navy.mil/bind/dodtb/