Isolated oxygen defects in 3C- and 4H-SiC: A theoretical study

Physical Review B - Condensed Matter and Materials Physics

Volumn 66, Issue 12, 2002, Pages 1252081-1252087

  Gali, A ^a   Heringer, D ^a   Deak P ^a   Hajnal, Z ^a   Frauenheim, Th ^a   Devaty, R P ^a   Choyke, W J ^a  

^a BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

OXYGEN; SILICON CARBIDE;

AB INITIO CALCULATION; ARTICLE; CALCULATION; DENSITY; GEOMETRY;

EID: 0037105311     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.66.125208     Document Type: Article

References (36)

1. R. Buczko, S.J. Pennycook, and S.T. Pantelides, Phys. Rev. Lett. 84, 943 (2000).
2. J.W. Corbett, G.D. Watkins, and R.S. McDonald, Phys. Rev. 135, A1381 (1964).
3. C.S. Fuller, J.A. Ditzenberger, N.B. Hannay, and E. Buehler, Phys. Rev. 96, 833 (1954).
4. T. Dalibor, G. Pensl, T. Yamamoto, T. Kimoto, H. Matsunami, S.G. Sridhara, D.G. Nizhner, R.P. Devaty, and W.J. Choyke, Mater. Sci. Forum 264-268, 553 (1998).
5. T. Dalibor, H. Trageser, G. Pensl, T. Kimoto, H. Matsunami, D.G. Nizhner, O. Shigiltchoff, and W.J. Choyke, Mater. Sci. Eng., B 61-62, 454 (1999).
6. O. Klettke, G. Pensl, T. Kimoto, and H. Matsunami, Mater. Sci. Forum 353-356, 459 (2001).
7. M.O. Aboelfotoh and J.P. Doyle, Phys. Rev. B 59, 10 823 (1999).
8. A. Uedono, S. Tanigawa, T. Ohshima, H. Itoh, Y. Aoki, M. Yoshikawa, and I. Nashiyama, J. Appl. Phys. 86, 5392 (1999).
9. M.A. Roberson, S.K. Estreicher, and C.H. Chu, J. Phys.: Condens. Matter 5, 8943 (1993).
10. M. DiVentra and S.T. Pantelides, Phys. Rev. Lett. 83, 1624 (1999).
11. P. Deák, A. Gali, J. Miró, R. Guiterrez, A. Sieck, and T. Frauenheim, Mater. Sci. Forum 264-268, 279 (1998).
12. W. Kohn and L.J. Sham, Phys. Rev. 140, A1133 (1965).
13. D.M. Ceperley and B.J. Alder, Phys. Rev. Lett. 45, 566 (1980).
14. M. Bockstedte, A. Kley, J. Neugebauer, and M. Scheffler, Comput. Phys. Commun. 107, 187 (1997).
15. N. Troullier and J.L. Martins, Phys. Rev. B 43, 1993 (1991).
16. M. Bockstedte and O. Pankratov, Mater. Sci. Forum 338-342, 949 (2000).
17. H.J. Monkhorst and J.K. Pack, Phys. Rev. B 13, 5188 (1976).
18. C has an effective-mass-like state in 3C-SiC. Such states are built from the states of the conduction-band minima. However, the 2 x 2 x 2 MP set does not include any states near the X point of the primitive Brillouin zone (BZ), where the minimum of the conduction band is in 3C-SiC. The 3 x 3 x 3 MP set contains the center of the reduced BZ which for the 128-atom supercell represents the X point of the primitive BZ.
19. B. Aradi, A. Gali, P. Deák, J.E. Lowther, N.T. Son, E. Janzén, and W.J. Choyke, Phys. Rev. B 63, 245202 (2001).
20. In supercell calculations the overall neutrality of the cells has to be maintained even if the defect is charged. This is achieved by applying a jellium charge of opposite sign. The Coulomb interaction over the repeated cells is a source of additional error, sometimes corrected for by the procedure described in Ref. 36. In our experience, however, this procedure leads to overcorrection.
21. B. Holm, K. Bonde Nielsen, and B. Bech Nielsen, Phys. Rev. Lett. 66, 2360 (1991).
22. G.D. Watkins and J.W. Corbett, Phys. Rev. 134, A1359 (1964).
23. A. Zywietz, J. Furthmüller, and F. Bechstedt, Phys. Rev. B 59, 15 166 (1999).
24. C.G. Van de Walle, Phys. Rev. B 49, 4579 (1994).
25. R.G. Humphreys, D. Bimberg, and W.J. Choyke, Solid State Commun. 39, 163 (1981).
26. L. Patrick, D.R. Hamilton, and W.J. Choyke, Phys. Rev. 143, 526 (1966).
27. Such a configuration has been found out in earlier molecular cluster calculations.
28. * state was occupied. If the gap is reproduced correctly as in the SC calculation then the electrons should occupy an EMT state.
29. E. Rauls, T. Lingner, Z. Hajnal, S. Greulich-Weber, T. Frauenheim, and J. Spaeth, Phys. Status Solidi B 217, R1 (2000).
30. D. Volm, B.K. Meyer, D.M. Hofmann, W.M. Chen, N.T. Son, C. Persson, U. Lindefelt, O. Kordina, E. Sörman, A.O. Konstantinov, B. Monemar, and E. Janzén, Phys. Rev. B 53, 15 409 (1996).
31. N.T. Son, P.N. Hai, W.M. Chen, C. Hallin, B. Monemar, and E. Janzén, Phys. Rev. B 61, R10 544 (2000).
32. G.G. Jernigan, R.E. Stahlbush, and N.S. Saks, Appl. Phys. Lett. 77, 1437 (2000).
33. N.S. Saks, S.S. Mani, and A.K. Agarwal, Appl. Phys. Lett. 76, 2250 (2000).
34. J.A. Cooper, Jr., Phys. Status Solidi A 162, 315 (1997).
35. G.Y. Chung, C.C. Tin, J.R. Williams, K. McDonald, M.D. Ventra, S.T. Pantelides, L.C. Feldman, and R.A. Weller, Appl. Phys. Lett. 76, 1713 (2000).
36. G. Makov and M.C. Payne, Phys. Rev. B 51, 4014 (1995).