Ab initio calculations of the energetics of the neutral Si vacancy defect

Modelling and Simulation in Materials Science and Engineering

Volumn 6, Issue 1, 1998, Pages 1-8

  Mercer, J L ^a,b   Nelson, J S ^a   Wright, A F ^a   Stechel, E B ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTATIONAL METHODS; CRYSTAL ATOMIC STRUCTURE; CRYSTAL DEFECTS; CRYSTAL SYMMETRY;

DIMERS;

SEMICONDUCTING SILICON;

EID: 0031650243     PISSN: 09650393     EISSN: None     Source Type: Journal    
DOI: 10.1088/0965-0393/6/1/001     Document Type: Article

References (26)

1. Watkins G D and Corbett J W 1964 Phys. Rev. A 134 1359
2. Elkin E L and Watkins G D 1968 Phys. Rev. 174 881
3. Watkins G D 1992 Deep Centers in Semiconductors, a State of the Art Approach ed S T Pantelides (Philadelphia: Gordon and Breach) pp 177-214 and references therein
4. Dannefaer S, Mascher P and Kerr D 1986 Phys. Rev. Lett. 56 2195
5. Larkins F P and Stoneham A M 1971 J. Phys. C: Solid State Phys. 4 143
6. Baraff G A, Kane E O and Schlüter M 1980 Phys. Rev. B 21 5662
7. Kirton M J, Banks P W, Lian L D and Jaros M 1984 J. Phys. C: Solid State Phys. 17 2487
8. Wang C Z, Chan C T and Ho K M 1991 Phys. Rev. Lett. 66 189
9. Scheffler M, Vigneron J P and Bachelet G B 1985 Phys. Rev. B 31 6541
10. Kelly P J, Car R and Pantelides S T 1986 Defects in Semiconductors (Materials Science Forum 10-12) ed H J von Bardeleben (Switzerland: Trans Tech) pp 115-20
11. Car R, Kelly P J, Oshiyama A and Pantelides S T 1984 Phys. Rev. Lett. 52 1814
12. Car R, Kelly P J, Oshiyama A and Pantelides S T 1985 Phys. Rev. Lett. 54 360
13. Virkkunen R, Alatalo M, Puska M J and Nieminen R M 1993 Comp. Matt. Sci. 1 151
14. Antonelli A and Bernholc J 1989 Phys. Rev. B 40 10643
15. Nichols C S, Van de Walle C G and Pantelides S T 1989 Phys. Rev. B 40 5484
16. Hohenberg P and Kohn W 1964 Phys. Rev. B 136 864
17. Kohn W and Sham L J 1965 Phys. Rev. A 140 1133
18. Ceperley D M and Alder B J 1980 Phys. Rev. Lett. 45 566
19. Perdew J P and Zunger A 1981 Phys. Rev. B 23 5048
20. Hamann D R 1989 Phys. Rev. B 40 2980
21. Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
22. Alatalo M Private communication
23. Blöchl P E, Smargiassi E, Car R, Laks D B, Andreoni W and Pantelides S T 1993 Phys. Rev. Lett. 70 2435
24. Roberson M A and Estreicher S K 1994 Phys. Rev. B 49 17040
25. Kelly P J and Car R 1992 Phys. Rev. B 45 6543
26. Tang M, Colombo L, Zhu J and de la Rubia T D 1997 Phys. Rev. B 55 14279