Tight-binding-molecular-dynamics investigation of the atomic and electronic structure properties of a-C, a-Si and a-SiC

Diamond and Related Materials

Volumn 12, Issue 3-7, 2003, Pages 993-997

  Ivashchenko, V I ^a   Turchi, Patrice E A ^b   Shevchenko, V I ^a   Ivashchenko, L A ^a   Rusakov, G V ^a  

^a FRANTSEVICH INSTITUTE FOR PROBLEMS OF MATERIALS SCIENCE   (Ukraine)

^b LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

Amorphous alloys; Defect characterization; Electronic states; Tetrahedral amorphous carbon

Indexed keywords

CHEMICAL BONDS; ELECTRONIC DENSITY OF STATES; ENERGY GAP; MOLECULAR DYNAMICS; TOPOLOGY;

ELECTRONIC DISTRIBUTION;

AMORPHOUS MATERIALS;

DIAMOND;

EID: 0038522671     PISSN: 09259635     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0925-9635(02)00271-6     Document Type: Article

References (32)

1. Galli, G., Martin, R. M., Car, R., & Parrinello, M. (1990). Phys. Rev. B. 42 7470.
2. Godwin, P. D., Horsfield, A. P., & Stoneham, A. M. (1996). Phys. Rev. B. 54 15785.
3. Frauenheim, Th ., Blaudeck, P., Stephan, U., & Jungnickel, G. (1993). Phys. Rev. B. 48 4823.
4. Tersoff, J. (1988). Phys. Rev. Lett.. 61 2879.
5. Kelires, P. C. (1993). Phys. Rev. B. 47 1829.
6. Djordjevic, B. R., Thorpe, M. F., & Wooten, F. (1995). Phys. Rev. B. 52 5685.
7. Car, R., & Parrinello, M. (1988). Phys. Rev. Lett.. 60 204.
8. Stich, I., Car, R., & Parrinello, M. (1991). Phys. Rev. B. 44 11092.
9. Luedtke, W. D., & Landman, U. (1988). Phys. Rev. B. 37 4656.
10. Ishimaru, M. (2002). J. Appl. Phys.. 91 686.
11. Biswas, R., Wang, C. Z., Chan, C. T., Ho, K. M., & Soukoulis, C. M. (1989). Phys. Rev. Lett.. 63 1491.
12. Kim, E., & Lee, Y. H. (1994). Phys. Rev. B. 49 1743.
13. Kim, E., Lee, Y. H., Chen, C., & Pang, T. (1999). Phys. Rev. B. 59 2713.
14. Finocchi, F., Galli, G., Parrinello, M., & Bertoni, C. M. (1992). Phys. Rev. Lett.. 68 3044.
15. Kelires, P. C., & Denteneer, P. J. (1993). Solid State Commun.. 87 851.
16. Kelires, P. C. (1992). Phys. Rev. B. 46 10048.
17. Tersoff, J. (1994). Phys. Rev. Lett.. 49 16349.
18. Ivashchenko, V. I., & Shevchenko, V. I. (2001). Appl. Surf. Sci.. 184 137.
19. Vogl, P., Hjalmarson, H. J., & Dow, J. D. (1983). J. Phys. Chem. Solids. 44 365.
20. Molteni, C., Colombo, L., & Miglio, L. (1994). Phys. Rev. B. 50 4371.
21. Hamann, D. R. (1989). Phys. Rev. B. 40 2980.
22. Kleinman, L., & Bylander, D. M. (1982). Phys. Rev. Lett.. 48 1425.
23. Monkhorst, H. J., & Pack, J. D. (1976). Phys. Rev. B. 13 5188.
24. Ceperley, D. M., & Alder, B. J. (1980). Phys. Rev. Lett.. 45 567.
25. Perdew, J. P., & Zunger, A. (1981). Phys. Rev. B. 23 5048.
26. Ivashchenko, V. I., Shevchenko, V. I., & Rusakov, G. V. (2002). J. Phys.: Condens. Matter.. 14 1799.
27. V.I. Ivashchenko, P.E.A. Turchi, V.I. Shevchenko, L.A. Ivashchenko, G.V. Rusakov, Phys. Rev. B, in press
28. Haydock, R., Heine, V., & Kelly, M. J. (1972). J. Phys. C. 5 2845.
29. Nex, C. M. (1984). Comput. Phys. Commun.. 43 101.
30. Turchi, P., Ducastelle, F., & Tréglia, G. (1982). J. Phys. C. 15 2891.
31. Pantelides, S. T. (1986). Phys. Rev. Lett.. 57 2979.
32. Present calculation