SiO2 in density functional theory and beyond

Physica Status Solidi (B) Basic Research

Volumn 248, Issue 5, 2011, Pages 1061-1066

  Martin Samos, L ^a,b   Bussi, G ^a,b   Ruini, A ^a   Molinari, E ^a   Caldas, M J ^c  

^a UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

^b IOM CNR LABORATORIO TASC   (Italy)

^c UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

Amorphous solids; Defects; Electronic structure; GW approximation; Silica

Indexed keywords

EID: 78651343936     PISSN: 03701972     EISSN: 15213951     Source Type: Journal    
DOI: 10.1002/pssb.201046283     Document Type: Article

References (42)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
2. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
3. J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. 105, 9982 (1996).
4. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003).
5. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006).
6. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).
7. L. Hedin, Phys. Rev. 139, A796 (1965).
8. L. Hedin and S. Lundqvist, Solid State Phys. 23, 1 (1969).
9. M. S. Hybertsen and S. G. Louie, Phys. Rev. B 30, 5777 (1984).
10. M. S. Hybertsen and S. G. Louie, Phys. Rev. Lett. 55, 1418 (1985).
11. R. W. Godby, M. Schluter, and L. J. Sham, Phys. Rev. B 37, 10159 (1988).
12. B. Farid, R. Daling, D. Lenstra, and W. van Haeringen, Phys. Rev. B 38, 7530 (1988).
13. G. E. Engel, B. Farid, C. M. M. Nex, and N. H. March, Phys. Rev. B 44, 13356 (1991).
14. E. L. Shirley and R. M. Martin, Phys. Rev. B 47, 15404 (1993).
15. H. N. Ro jas, R. W. Godby, and R. J. Needs, Phys. Rev. Lett. 74, 1827 (1995).
16. M. Rohlfi{ligature}ng, P. Kruger, and J. Pollmann, Phys. Rev. B 52, 1905 (1995).
17. M. S. Hybertsen and S. G. Louie, Phys. Rev. B 34, 5390 (1986).
18. R. W. Godby and R. J. Needs, Phys. Rev. Lett. 62, 1169 (1989).
19. G. E. Engel and B. Farid, Phys. Rev. B 47, 15931 (1993).
20. L. Martin-Samos, Y. Limoge, J. P. Crocombette, and G. Roma, Phys. Rev. B 71, 014116 (2005).
21. L. Martin-Samos, G. Bussi, A. Ruini, M. J. Caldas, and E. Molinari, Phys. Rev. B 81, 081202(R) (2010).
22. L. Martin-Samos and G. Bussi, Comput. Phys. Commmun. 180, 1416 (2009).
23. P. van den Keybus and W. Grevendonk, Phys. Rev. B 33, 8540 (1986).
24. R. Evrard and A. N. Trukhin, Phys. Rev. B 25, 4102 (1982).
25. Z. A. Weinberg, G. W. Rubloff, and E. Bassous, Phys. Rev. B 19, 3107 (1979).
26. P. W. Anderson, Phys. Rev. 109, 1492 (1958).
27. M. H. Cohen, H. Fritzsche, and S. R. Ovshinsky, Phys. Rev. Lett. 22, 1065 (1969).
28. P. Anderson, Phys. Rev. Lett. 34, 953 (1975).
29. N. F. Mott, Rev. Mod. Phys. 50, 203 (1978).
30. C. R. Wronski, S. Lee, M. Hicks, and S. Kumar, Phys. Rev. Lett. 63, 1420 (1989).
31. A. V. Biryukov et al., Semiconductors 39, 351 (2005).
32. F. Fazileh, X. Chen, R. J. Gooding, and K. Tabunshchyk, Phys. Rev. B 73, 035124 (2006).
33. J. Sarnthein, A. Pasquarello, and R. Car, Phys. Rev. Lett. 74, 4682 (1995).
34. S. V. King, Nature (London) 47, 3053 (1967).
35. A. Fazzio, M. Caldas, and A. Zunger, Phys. Rev. B 29, 5999 (1984).
36. P. Rinke, A. Janotti, M. Scheffler, and C. G. Van de Walle, Phys. Rev. Lett. 102, 026402 (2009).
37. L. Martin-Samos, G. Roma, P. Rinke, and Y. Limoge, Phys. Rev. Lett. 104, 075502 (2010).
38. K. Xiong, J. Robertson, M. C. Gibson, and S. J. Clark, Appl. Phys. Lett. 87, 183505 (2005).
39. A. Alkauskas, P. Broqvist, and A. Pasquarello, Phys. Rev. Lett. 101, 046405 (2008).
40. M. Bockstedte, A. Marini, O. Pankratov, and A. Rubio, Phys. Rev. Lett. 105, 026401 (2010).
41. F. Bruneval, Phys. Rev. Lett. 103, 176403 (2009).
42. C. Rostgaard, K. W. Jacobsen, and K. S. Thygesen, Phys. Rev. B 81, 085103 (2010).