Density-functional theory study of the microstructure, electronic structure, and optical properties of amorphous carbon

Physical Review B - Condensed Matter and Materials Physics

Volumn 75, Issue 15, 2007, Pages

  Han, Jiecai ^a   Gao, Wei ^a   Zhu, Jiaqi ^a   Meng, Songhe ^a   Zheng, Weitao ^b  

^a HARBIN INSTITUTE OF TECHNOLOGY   (China)

^b JILIN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 34247402131     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.75.155418     Document Type: Article

References (55)

1. J. Robertson, Mater. Sci. Eng., R. MIGIEA 0927-796X 10.1016/S0927- 796X(02)00005-0 37, 129 (2002).
2. Y. Lifshitz, Diamond Relat. Mater. DRMTE3 0925-9635 8, 1659 (1999).
3. Y. Lifshitz, S. R. Kasi, and J. W. Rabalais, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.62.1290 62, 1290 (1989).
4. D. R. McKenzie, D. Muller, and B. A. Pailthorpe, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.67.773 67, 773 (1991).
5. B. Zheng, W. T. Zheng, S. S. Yu, H. W. Tian, F. L. Meng, Y. Wang, J. Zhu, S. H. Meng, X. D. He, and J. C. Han, Carbon CRBNAH 0008-6223 43, 1976 (2005).
6. K. J. Koivusaari, T. T. Rantala, and S. Leppävuori, Diamond Relat. Mater. DRMTE3 0925-9635 9, 736 (2000).
7. H. U. Jäger and K. Albe, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.373787 88, 1129 (2000).
8. J. Schwan, S. Ulrich, T. Theel, H. Roth, H. Ehrhardt, P. Becker, and S. R. P. Silva, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.366469 82, 6024 (1997).
9. A. C. Ferrari and J. Robertson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.61.14095 61, 14095 (2000).
10. A. C. Ferrari, A. Libassi, B. K. Tanner, V. Stolojan, J. Yuan, L. M. Brown, S. E. Rodil, B. Kleinsorge, and J. Robertson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.11089 62, 11089 (2000).
11. K. J. Koivusaari, T. T. Rantala, J. Levoska, and S. Leppävuori, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.126478 76, 2794 (2000).
12. J. Tersoff, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.61.2879 61, 2879 (1988).
13. H. P. Kaukonen and R. M. Nieminen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.68.620 68, 620 (1992).
14. P. C. Kelires, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.1829 47, 1829 (1993).
15. P. C. Kelires, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.73. 2460 73, 2460 (1994).
16. D. W. Brenner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.42.9458 42, 9458 (1990).
17. N. A. Marks, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.035401 63, 035401 (2001).
18. N. A. Marks, N. C. Cooper, D. R. McKenzie, D. G. McCulloch, P. Bath, and S. P. Russo, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.075411 65, 075411 (2002).
19. C. Z. Wang, K. M. Ho, and C. T. Chan, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.70.611 70, 611 (1993).
20. C. Z. Wang and K. M. Ho, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.71.1184 71, 1184 (1993).
21. C. Z. Wang and K. M. Ho, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50.12429 50, 12429 (1994).
22. T. Frauenheim, P. Blaudeck, U. Stephan, and G. Jungnickel, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.48.4823 48, 4823 (1993).
23. U. Stephan, T. Frauenheim, P. Blaudeck, and G. Jungnickel, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50.1489 50, 1489 (1994).
24. C. Mathioudakis, G. Kopidakis, P. C. Kelires, C. Z. Wang, and K. M. Ho, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.125202 70, 125202 (2004).
25. M. S. Tang, C. Z. Wang, C. T. Chan, and K. M. Ho, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.53.979 53, 979 (1996).
26. G. Galli, R. M. Martin, R. Car, and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.62.555 62, 555 (1989).
27. N. A. Marks, D. R. McKenzie, B. A. Pailthorpe, M. Bernasconi, and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.76.768 76, 768 (1996).
28. N. A. Marks, D. R. McKenzie, B. A. Pailthorpe, M. Bernasconi, and M. Parrinello, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.9703 54, 9703 (1996).
29. D. G. McCulloch, D. R. McKenzie, and C. M. Goringe, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.61.2349 61, 2349 (2000).
30. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.37.785 37, 785 (1988).
31. N. C. Handy and A. J. Cohen, Mol. Phys. MOPHAM 0026-8976 10.1080/00268970010018431 99, 403 (2001).
32. X. Shi, L. K. Cheah, J. R. Shi, Z. Sun, and B. K. Tay, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/11/1/015 11, 185 (1999).
33. Computer code CPMD (Car-Parrinello molecular dynamics), copyright IBM Corp., 1990-2001, copyright MPI für Festkörperforschung, Stuttgart, 1997-2005 (http://www.cpmd.org).
34. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.48.1425 48, 1425 (1982).
35. A. R. Merchant, D. R. McKenzie, and D. G. McCulloch, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.024208 65, 024208 (2001).
36. W. M. Hoe, A. J. Cohen, and N. C. Handy, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(01)00581-4 341, 319 (2001).
37. J. Baker and P. Pulay, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1485723 117, 1441 (2002).
38. X. Xu and W. A. Goddard, J. Phys. Chem. A JPCAFH 1089-5639 108, 40 (2004).
39. R. Car and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.55.2471 55, 2471 (1985).
40. P. E. Blöchl and M. Parrinello, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.9413 45, 9413 (1992).
41. S. Nosé, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.447334 81, 511 (1984).
42. K. W. R. Gilkes, P. H. Gaskell, and J. Robertson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51.12303 51, 12303 (1995).
43. P. J. Fallon, V. S. Veerasamy, C. A. Davis, J. Robertson, G. A. J. Amaratunga, W. I. Milne, and J. Koskinen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.48.4777 48, 4777 (1993).
44. M. Chhowalla, J. Robertson, C. W. Chen, S. R. P. Silva, C. A. Davis, G. A. J. Amaratunga, and W. I. Milne, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.364000 81, 139 (1997).
45. S. Xu, B. K. Tay, H. S. Tan, L. Zhong, Y. Q. Tu, S. R. P. Silva, and W. I. Milne, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.361440 79, 7234 (1996).
46. C. W. Chen and J. Robertson, J. Non-Cryst. Solids JNCSBJ 0022-3093 10.1016/S0022-3093(98)00338-X 230, 602 (1998).
47. M. D. Segall, P. J. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark, and M. C. Payne, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/11/301 14, 2717 (2002).
48. D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.7892 41, 7892 (1990).
49. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
50. N. M. J. Conway, A. Ferrari, A. J. Flewitt, J. Robertson, W. I. Milne, A. Tagliaferro, and W. Beyer, Diamond Relat. Mater. DRMTE3 0925-9635 10.1016/S0925-9635(99)00271-X 9, 765 (2000).
51. S. Schutte, S. Will, H. Mell, and W. Fuhs, Diamond Relat. Mater. DRMTE3 0925-9635 10.1016/0925-9635(93)90185-5 2, 1360 (1993).
52. S. Xu, M. Hundhausen, J. Ristein, B. Yan, and L. Ley, J. Non-Cryst. Solids JNCSBJ 0022-3093 10.1016/0022-3093(93)91197-B 164, 1127 (1993).
53. G. Fanchini, A. Tagliaferro, D. P. Dowling, K. Donnelly, M. L. McConnell, R. Flood, and G. Lang, Diamond Relat. Mater. DRMTE3 0925-9635 10.1016/S0925-9635(99)00258-7 9, 732 (2000).
54. K. B. K. Teo, A. C. Ferrari, G. Fanchini, S. E. Rodil, J. Yuan, J. T. H. Tsai, E. Laurenti, A. Tagliaferro, J. Robertson, and W. I. Milne, Diamond Relat. Mater. DRMTE3 0925-9635 11, 1086 (2002).
55. S. Waidmann, M. Knupfer, J. Fink, B. Kleinsorge, and J. Robertson, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1350999 89, 3783 (2001).