Density functional theory description of hole-trapping in Si O2: A self-interaction-corrected approach

Physical Review B - Condensed Matter and Materials Physics

Volumn 71, Issue 20, 2005, Pages

  D'Avezac, Mayeul ^a   Calandra, Matteo ^a   Mauri, Francesco ^a  

^a UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33344469727     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.71.205210     Document Type: Article

References (24)

1. G. Mallia, R. Orlando, C. Roetti, P. Ugliengo, and R. Dovesi, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.235102 63, 235102 (2001).
2. A. Lichanot, C. Larrieu, C. Zicovich-Wilson, C. Roetti, R. Orlando, and R. Dovesi, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/S0022-3697(97)00117-0 59, 7 (1998).
3. O. F. Schirmer, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/0022-3697(71)90034-5 32, 499 (1971).
4. A. J. Fisher, W. Hayes, and A. M. Stoneham, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.64.2667 64, 2667 (1990).
5. W. Hayes and T. J. L. Jenkin, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/19/31/015 19, 6211 (1986).
6. R. H. Nuttall and J. A. Weil, Can. J. Phys. CJPHAD 0008-4204 59, 1696 (1981).
7. G. Pacchioni, Fabiano Frigoli, Davide Ricci, and John A. Weil, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.054102 63, 054102 (2000).
8. J. Lægsgaard and K. Stokbro, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.86.2834 86, 2834 (2001).
9. R. Dovesi, R. Orlando, C. Roetti, C. Pisani, and V. R. Saunders, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/(SICI)1521-3951(200001)217:1<63:: AID-PSSB63>3.3.CO;2-6 217, 63 (2000).
10. J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.23.5048 23, 5048 (1981).
11. U. Lundin and O. Eriksson, Int. J. Quantum Chem. IJQCB2 0020-7608 81, 147 (2001).
12. A. Svane and O. Gunnarsson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.37.9919 37, 9919 (1988).
13. S. Goedecker and C. J. Umrigar, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.55.1765 55, 1765 (1997).
14. R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.61.689 61, 689 (1989).
15. A simplified SIC approach has been proposed in I. Ciofini, H. Chermette, and C. Adamo, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2003.08.084 380, 12 (2003). This method is not affected by the multiminima problem but it is not size consistent; thus the unpaired-electron SIC correction goes to zero for a defect in an infinite solid.
16. R. Car and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.55.2471 55, 2471 (1985)
17. C. Cavazzoni and G. L. Chiarotti, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/S0010-4655(99)00418-X 123, 56 (1999).
18. F. Tassone, F. Mauri, and R. Car, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50.10561 50, 10561 (1994).
19. PARATEC, www.nersc.gov/projects/paratec.
20. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
21. N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.1993 43, 1993 (1991). The pseudopotentials are generated using the PBE functional. The s, p, and d core radii for Si are 2.0, 2.1, and 2.1 a.u., for Al are 2.0, 2.2, and 2.2 a.u., and the s and p core radii for O are 1.45 and 1.45 a.u. We use the maximum angular momentum as local channel.
22. M. Magagnini, P. Giannozzi, and A. Dal Corso, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.61.2621 61, 2621 (2000).
23. C. G. Van de Walle and P. E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.4244 47, 4244 (1993). We use two projectors per orbital channel.
24. J. L. Gavartin, P. V. Sushko, and A. L. Shluger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.035108 67, 035108 (2003).