Ab initio investigation of point defects in bulk Si and Ge using a cluster method

Physical Review B - Condensed Matter and Materials Physics

Volumn 64, Issue 24, 2001, Pages

  Öğüt, Serdar ^a,b   Chelikowsky, James R ^a  

^a University of Minnesota   (United States)

^b UNIVERSITY OF ILLINOIS AT CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

GERMANIUM; HYDROGEN; SILICON;

ARTICLE; CALCULATION; CHEMICAL BOND; CRYSTAL STRUCTURE; ENERGY; WAVEFORM;

EID: 0142139480     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.64.245206     Document Type: Article

References (40)

1. S T. Pantelides, in Deep Centers in Semiconductors, edited by S. T. Pantelides (Gordon and Breach Science Publishers, New York, 1986), p. 1.
2. R P. Messmer and G D. Watkins, Phys. Rev. Lett.25, 656 (1970);
3. R P. MessmerG D. WatkinsPhys. Rev. B7, 2568 (1973).
4. J R. Chelikowsky, N. Troullier and Y. Saad, Phys. Rev. Lett.72, 1240 (1994).
5. E L. Briggs, D J. Sullivan and J. Bernholc, Phys. Rev. B52, R5471 (1995);
6. Phys. Rev. BF. Gygi and G. Galli, 52, R2229 (1995);
7. G. Zumbach, N A. Modine and E. Kaxiras, Solid State Commun.99, 57 (1996).
8. S. Öğüt, H. Kim and J R. Chelikowsky, Phys. Rev. B56, R11353 (1997).
9. S. Öğüt and J R. Chelikowsky, Phys. Rev. Lett.83, 3852 (1999).
10. S. Öğüt, J R. Chelikowsky and S G. Louie, Phys. Rev. Lett.79, 1770 (1997);
11. J. R. Chelikowsky, S. Öğüt, and S.G. Louie, in Proceedings of the Ninth CIMTEC–World Forum of New Materials, ed. by P. Vincenzini and A. Esposti (Techna Srl, Faenza, 1999), p. 3.
12. N. Troullier and J L. MartinsPhys. Rev. B43, 1993 (1991);
13. L. Kleinman and D M. Bylander, Phys. Rev. Lett.48, 1425 (1982).
14. D M. Ceperley and B J. Alder, Phys. Rev. Lett.45, 566 (1980).
15. Y. Saad, A. Stathopoulos, J. Chelikowsky, K. Wu, and, S. Öğüt, BIT36, 563 (1996).
16. D F. Shanno and K.-H. Phua, Math. Program.14, 149 (1978).
17. A. Stathopoulos, S. Öğüt, Y. Saad, J R. Chelikowsky and H. Kim, Comput. Sci. Eng.2, 19 (2000).
18. G D.Watkins, in Deep Centers in Semiconductors (Ref. 1), p. 147.
19. A. Antonelli and J. Bernholc, Phys. Rev. B40, 10 643 (1989);
20. E. Smargiassi, Mater. Sci. Forum83-87, 443 (1992);
21. C Z. Wang, C T. Chan, and K M. Ho, Phys. Rev. Lett.66, 189 (1991));
22. Phys. Rev. Lett.O. Sugino and A. Oshiyama, 68, 1858 (1992).
23. E G. Song, E. Kim and Y H. Lee, Phys. Rev. B48, 1486 (1993).
24. H. Seong and L J. Lewis, Phys. Rev. B53, 9791 (1996).
25. A. Antonelli, E. Kaxiras and D J. Chadi, Phys. Rev. Lett.81, 2088 (1998).
26. M J. Puska, S. Pöykkö, M. Pesola and R M. Nieminen, Phys. Rev. B58, 1318 (1998).
27. A. Fazzio, A Janotti, Antǒnio J.D. da Silva and R. Mota, Phys. Rev. B61, 2401 (2000).
28. G D. Watkins (private communication).
29. G D. Watkins and J W. Corbett, Phys. Rev.138, A543 (1965);
30. Phys. Rev.G D. WatkinsJ W. Corbett138, 555 (1965).
31. O. Sugino and A. Oshiyama, Phys. Rev. B42, 11 869 (1990).
32. M. Saito and A. Oshiyama, Phys. Rev. Lett.73, 866 (1994).
33. G D. Watkins, Phys. Rev. Lett.74, 4353 (1995).
34. M. Saito and A. Oshiyama, Phys. Rev. Lett.74, 4354 (1995).
35. M. Pesola, J. von Boehm, S. Pöykkö, and R M. Nieminen, Phys. Rev. B58, 1106 (1998).
36. M D. Sturge, in Solid State Physics, edited by F. Seitz, D.Turnbull, and H. Ehrenreich (Academic Press, New York, 1967), Vol. 20, p. 92.
37. L J. Cheng, J C. Corelli, J W. Corbett and G D. Watkins, Phys. Rev.152, 761 (1966).
38. C G. Van de Walle and P E. Blöchl, Phys. Rev. B47, 4244 (1993).
39. J G. de Wit, E G. Sieverts and C A J. Ammerlaan, Phys. Rev. B14, 3494 (1976);
40. Phys. Rev. BE G. Sieverts, S H. Muller, and C A J. Ammerlaan, 18, 6834 (1978).