Positively charged carbon vacancy in three inequivalent lattice sites of 6H-SiC: Combined EPR and density functional theory study

Physical Review B - Condensed Matter and Materials Physics

Volumn 71, Issue 12, 2005, Pages

  Bratus', V Ya ^a   Petrenko, T T ^a,b   Okulov, S M ^a   Petrenko, T L ^a  

^a INSTITUTE OF SEMICONDUCTOR PHYSICS   (Ukraine)

^b MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; SILICON; SILICON DERIVATIVE;

ACCELERATION; ARTICLE; CALCULATION; COMPARATIVE STUDY; CRYSTAL; DENSITY FUNCTIONAL THEORY; ELECTRON; ELECTRON SPIN RESONANCE; ELECTRONICS; ENERGY; IRRADIATION; PARAMETER; TEMPERATURE MEASUREMENT; THERMAL ANALYSIS;

EID: 20144378381     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.71.125202     Document Type: Article

References (70)

1. S. Greulich-Weber, Phys. Status Solidi A 162, 95 (1997).
2. J. M. Spaeth, J. R. Niklas, and R. H. Bertram, Structural Analysis of Point Defects in Solid (Springer, Berlin, 1992).
3. A. Zywietz, J. Furthmüller, and F. Bechstedt, Phys. Rev. B 59, 15 166 (1999).
4. F. Bechstedt, A. Fissel, J. Furthmüller, U. Grossner, and A. Zywietz, J. Phys.: Condens. Matter 13, 9027 (2001).
5. L. Torpo, M. Marlo, T. E. M. Staab, and R. M. Nieminen, J. Phys.: Condens. Matter 13, 6203 (2001).
6. H. Itoh, M. Yoshikawa, I. Nashiyama, S. Misawa, H. Okumura, and S. Yoshida, J. Electron. Mater. 21, 707 (1992).
7. H. Itoh, A. Kawasuso, T. Ohshima, M. Yoshikawa, I. Nashiyama, S. Tanigawa, S. Misawa, H. Okumura, and S. Yoshida, Phys. Status Solidi A 162, 173 (1997).
8. D. Cha, H. Itoh, N. Morishita, A. Kawasuso, T. Ohshima, Y. Watanabe, J. Ko, K. Lee, and I. Nashiyama, Mater. Sci. Forum 264-268, 615 (1998).
9. N. T. Son, W. M. Chen, J. L. Lindström, B. Monemar, and E. Janzén, Mater. Sci. Eng., B 61-62, 202 (1999).
10. V. Y. Bratus', I. N. Makeeva, S. M. Okulov, T. L. Petrenko, T. T. Petrenko, and H. J. von Bardeleben, Mater. Sci. Forum 353-356, 517 (2001).
11. N. T. Son, P. N. Hai, and E. Janzén, Mater. Sci. Forum 353-356, 499 (2001).
12. V. Y. Bratus', I. N. Makeeva, S. M. Okulov, T. L. Petrenko, T. T. Petrenko, and H. J. von Bardeleben, Physica B 308-310, 621 (2001).
13. N. T. Son, P. N. Hai, and E. Janzén, Phys. Rev. Lett. 87, 045502 (2001).
14. N. T. Son, P. N. Hai, and E. Janzén, Phys. Rev. B 63, 201201(R) (2001).
15. T. T. Petrenko, T. L. Petrenko, V. Y. Bratus', and J. L. Monge, Physica B 308-310, 637 (2001).
16. T. Umeda, J. Isoya, N. Morishita, T. Ohshima, and T. Kamiya, Phys. Rev. B 69, 121201(R) (2004).
17. M. Bockstedte, M. Heid, and O. Pankratov, Phys. Rev. B 67, 193102 (2003).
18. B. Aradi, A. Gali, P. Deák, J. E. Lowther, N. T. Son, E. Janzén, and W. J. Choyke, Phys. Rev. B 63, 245202 (2001).
19. T. T. Petrenko, T. L. Petrenko, and V. Y. Bratus', J. Phys.: Condens. Matter 14, 12433 (2002).
20. V. V. Konovalov, M. E. Zvanut, and J. van Tol, Phys. Rev. B 68, 012102 (2003).
21. M. E. Zvanut and V. V. Konovalov, Appl. Phys. Lett. 80, 410 (2002).
22. S. B. Orlinski, J. Schmidt, E. N. Mokhov, and P. G. Baranov, Phys. Rev. B 67, 125207 (2003).
23. A. Mattausch, M. Bockstedte, and O. Pankratov, Mater. Sci. Forum 353-356, 323 (2001).
24. A. G. Zubatov, I. M. Zaritskii, S. N. Lukin, E. N. Mokhov, and V. G. Stepanov, Sov. Phys. Solid State 27, 322 (1985).
25. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
26. A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
27. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
28. P. J. Stephens, F. J. Delvin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).
29. T. T. Petrenko, T. L. Petrenko, and V. Y. Bratus', Phys. Solid State 44, 831 (2002).
30. R. A. Pascal Jr., J. Phys. Chem. A 105, 9040 (2001).
31. R. McWeeny and B. T. Sutcliffe, Methods of Molecular Quantum Mechanics (Academic, London, 1969).
32. M. Munzarová and M. Kaupp, J. Phys. Chem. A 103, 9966 (1999).
33. J. Swann and T. D. Westmoreland, Inorg. Chem. 36, 5348 (1997).
34. P. Kaszynski, J. Phys. Chem. A 105, 7615 (2001).
35. V. Barone, J. Chem. Phys. 101, 6834 (1994).
36. P. J. O'Malley, J. Phys. Chem. A 101, 6334 (1997).
37. F. Ban, S. D. Wetmore, and R. J. Boyd, J. Phys. Chem. A 103, 4303 (1999).
38. P. Lahorte, F. D. Proft, F. Callens, P. Geerlings, and W. Mondelaers, J. Phys. Chem. A 103, 11130 (1999).
39. V. Barone, A. Grand, C. Minichino, and R. Subra, J. Chem. Phys. 99, 6787 (1993).
40. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. J. Montgomery, R. E. Stratmann, J. C. Burant, et al., 1998 Gaussian 98, Revision A.7 Gaussian Inc. (Pittsburgh, PA).
41. A. H. G. de Mesquita, Acta Crystallogr. 23, 610 (1967).
42. W. R. Wadt and P. J. Hay, J. Chem. Phys. 82, 284 (1985).
43. W. J. Stevens, H. Basch, and M. Krauss, J. Chem. Phys. 81, 6026 (1984).
44. M. Lannoo and J. Bourgoin, in Point Defects in Semiconductors. Theoretical Aspects, edited by M. Cardona (Springer, Berlin, 1981).
45. I. B. Bersuker, Pure Appl. Chem. 60, 1167 (1988).
46. R. Ponec, A. Torre, L. Lain, and R. C. Bochicchio, Int. J. Quantum Chem. 77, 710 (2000).
47. J. Pipek and P. G. Mezey, J. Chem. Phys. 90, 4916 (1989).
48. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su et al., J. Comput. Chem. 14, 1347 (1993).
49. S. F. Boys, Rev. Mod. Phys. 32, 296 (1960).
50. C. Edmiston and K. Ruedenberg, Rev. Mod. Phys. 35, 457 (1963).
51. J. C. Slater, Quantum Theory of Molecules and Solids (McGraw-Hill, New York, 1974), Vol. 4.
52. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
53. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
54. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
55. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
56. J. P. Perdew, in Electronic Structure of Solid, edited by P. Ziesche and H. Eschrig (Akademie, Berlin, 1991).
57. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
58. M. Lannoo, Acta Phys. Pol. A 73, 897 (1988).
59. I. B. Bersuker, Coord. Chem. Rev. 14, 357 (1975).
60. M. Bockstedte, M. Heid, A. Mattausch, and O. Pankratov, Mater. Sci. Forum 433-436, 471 (2002).
61. B. Braïda, P. C. Hiberty, and A. Savin, J. Phys. Chem. A 102, 7872 (1998).
62. T. Krúger and A. F. Sax, J. Comput. Chem. 22, 151 (2001).
63. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
64. L. A. Curtiss, K. Raghavachary, P. C. Redfern, V. Rassolov, and J. A. Pople, J. Chem. Phys. 109, 7764 (1998).
65. H. S. Gutowsky, D. W. McCall, and C. P. Slichter, J. Chem. Phys. 21, 279 (1953).
66. A. Gali and P. Deák, Phys. Rev. B 60, 10 620 (1999).
67. T. Wimbauer, B. K. Meyer, A. Hofstaetter, A. Scharmann, and H. Overhof, Phys. Rev. B 56, 7384 (1997).
68. M. Sprenger, S. H. Muller, E. G. Sieverts, and C. A. J. Ammerlaan, Phys. Rev. B 35, 1566 (1987).
69. L. Torpo, S. Pöykkö and R. M. Nieminen, Phys. Rev. B 57, 6243 (1998).
70. A. Gali, P. Deák, E. Rauls, N. T. Son, I. G. Ivanov, F. H. C. Carlsson, E. Janzén, and W. J. Choyke, Phys. Rev. B 67, 155203 (2003).