Supercell calculation of relaxation at the vacancy in diamond

Solid State Communications

Volumn 100, Issue 8, 1996, Pages 561-563

  Joubert, D P ^a   Li, Lin ^a   Lowther, J E ^a  

^a UNIVERSITY OF THE WITWATERSRAND   (South Africa)

Author keywords

A. semiconductors; B. point defects; C. electronic states(localised)

Indexed keywords

ATOMS; CALCULATIONS; CRYSTAL LATTICES; ELECTRONIC DENSITY OF STATES; MOLECULAR DYNAMICS; POINT DEFECTS; RELAXATION PROCESSES;

PSEUDOPOTENTIALS; SUPERCELL CALCULATIONS; VACANCY;

SEMICONDUCTING DIAMONDS;

EID: 0030284257     PISSN: 00381098     EISSN: None     Source Type: Journal    
DOI: 10.1016/0038-1098(96)00488-7     Document Type: Article

References (14)

1. Watkins, R.P., Watkins, G.D., Phys. Rev. Lett., 32 1975, 1244.
2. Mainwood, A., J. Phys. C: Solid State Phys., 11 1978, 2753.
3. Astier, M. and Bourgoin, J.C., Proc. 11th Int. Conf. Defects and Radiation Effects in Semiconductors, Oiso, Japan, 1980, edited by H. Saito, IOP, London, 1981.
4. Bachelet, G.B., Baraff, G.A., Schluter. M., Phys. Rev. B, 24, 1981, 4736.
5. Breuer, S.J. and Briddon, P.R., Phys. Rev. B, 51, 1995, 6984.
6. Cohen, M.L. and Chelikowsky, J.R., Electronic Structure and Optical Properties of Semiconductors, Springer Series in Solid State Sciences, Vo. 75, Springer-Verlag, Berlin, 1988.
7. Cohen, M.L., Phys. Rev. B, 32 1985, 7988.
8. Coulson, C.A. and Kearsley, M.J., Proc. Roy. Soc. Lond. A 241, 1957, 433.
9. Lowther, J.E., Phys. Rev. B, 48, 1993, 11592.
10. Bachelet, G.B., Hamann, D.R. and Schluter, M., Phys. Rev. B, 26 1988, 4199.
11. Vanderbilt, D., Phys. Rev. B, 12 1985, 8412.
12. Troullier, N. and Martins, J.L., Phys. Rev. B, 43 1991, 1993.
13. Bernholc, I, Kajihara, S.A., Wang C. and Antonelli, A., Mater. Sci. Engng B, 11, 1992, 265.
14. Davies, G., Rep. Prog. Physics, 44, 1981, 787.