Challenges for ab initio defect modeling

Materials Science and Engineering: B

Volumn 154-155, Issue 1-3, 2008, Pages 187-192

  Deák, Peter ^a   Aradi, Bálint ^a   Frauenheim, Thomas ^a   Gali, Adam ^b  

^a UNIVERSITY OF BREMEN   (Germany)

^b BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

Author keywords

Charge correction; Defects; Gap correction; Semiconductor; Theory

Indexed keywords

CALCULATIONS; DEFECT DENSITY; DEFECT ENGINEERING; DENSITY FUNCTIONAL THEORY; GROUND STATE;

AB INITIO; CHARGE CORRECTION; DEFECT ENGINEERING; DEFECT MODEL; DENSITY-FUNCTIONAL-THEORY; FUNCTIONALS; GAP CORRECTION; SUPERCELL CALCULATIONS; THEORY; TOTAL ENERGY DIFFERENCES;

ENERGY GAP;

EID: 56949084164     PISSN: 09215107     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.mseb.2008.10.024     Document Type: Article

References (42)

1. Baraff G.A., and Schlüter M. Phys. Rev. B 30 (1984) 1853
2. Scaling the energy difference between defect level and the VB edge with the theoretical-to-experimental gap ratio, is even less founded, and works almost only accidentally.
3. Deák P., Frauenheim Th., and Gali A. Phys. Rev. B 75 (2007) 153204
4. Janotti A., Segev D., and Van de Walle C.G. Phys. Rev. B 74 (2006) 045202
5. Baumeier B., Krüger P., and Pollmann J. Phys. Rev. B 76 (2007) 085407
6. Osorio-Guillén J., Lany S., and Zunger A. Phys. Rev. Lett. 100 (2008) 036601
7. Xiong K., Robertson J., and Clark S.J. J. Appl. Phys. 102 (2007) 083710
8. Castleton C.W.M., Höglund A., and Mirbt S. Phys. Rev. B 73 (2006) 035215
9. Janak J.F. Phys. Rev. B 18 (1978) 7165
10. Almbladh C.-O., and von Barth U. Phys. Rev. B 31 (1985) 3231
11. Leung W.-K., Needs R.J., and Rajagopal G. Phys. Rev. Lett. 83 (1999) 2351
12. Kwee H., Zhang S., and Krakauer H. Phys. Rev. Lett. 100 (2008) 126404
13. Furthmüller J., Cappellini G., Weissker H.C., and Bechstedt F. Phys. Rev. B 66 (2002) 045110
14. Städele M., Moukara M., Majewski J.A., Vogl P., and Görling A. Phys. Rev. B 59 (1999) 10031
15. Becke A.D. J. Chem. Phys. 98 (1993) 5648
16. Becke A.D. J. Chem. Phys. 107 (1997) 8554
17. Perdew J.P., Ernzerhof M., and Burke K. J. Chem. Phys. 105 (1996) 9982
18. Bredow T., and Gerson A.R. Phys. Rev. B 61 (2000) 5194
19. Piskunov S., Heifets E., Eglitis R.I., and Borstel G. Comp. Mater. Sci. 29 (2004) 165
20. Muscat J., Wander A., and Harrison N.M. Chem. Phys. Lett. 342 (2001) 397
21. Marsman M., Paier J., Stroppa A., and Kresse G. J. Phys.: Condens. Matter 20 (2008) 064201
22. Deák P., Gali A., Sólyom A., Buruzs A., and Frauenheim T. J. Phys.: Condens. Matter 17 (2005) S2141
23. Muñoz Ramo D., Gavartin J.L., Shluger A.L., and Bersuker G. Phys. Rev. B 75 (2007) 205336
24. E.R. Batista, et al., Phys. Rev. B 74 (2006) 121102(R).
25. Dovesi R., et al. CRYSTAL06 User's Manual (2006), University of Torino, Torino
26. Barthelat J.C., and Durand P. Mol. Phys. 33 (1977) 159
27. Causá M., Dovesi R., and Roetti C. Phys. Rev. B 43 (1991) 11937
28. Deák P., Buruzs A., Gali A., and Frauenheim T. Phys. Rev. Lett. 96 (2006) 236803
29. van Schilfgaarde M., Kotani T., and Faleev S. Phys. Rev. Lett. 96 (2006) 226402
30. More precisely, these calculations should be termed G0W0, due to the approximations necessary for application to large supercells [11].
31. Makov G., and Payne M.C. Phys. Rev. B 51 (1995) 4014
32. Gerstmann U., Deák P., Rurali R., Aradi B., Frauenheim Th., and Overhof H. Physica B 340-342 (2003) 190
33. Stavola M., Patel J.R., Kimerling L.C., and Freeland P.E. Appl. Phys. Lett. 42 (1983) 73
34. Takeno H., Hayamizu Y., and Miki K. J. Appl. Phys. 84 (1998) 3113
35. Monkhorst H.J., and Pack J.K. Phys. Rev. B 13 (1976) 5188
36. Watkins G.D. Phys. Rev. B 12 (1975) 5824
37. Harris R.D., Newton J.L., and Watkins G.D. Phys. Rev. B 36 (1987) 1094
38. Hakala M., Puska M.J., and Nieminen R.M. Phys. Rev. B 61 (2000) 8155
39. Deák P., Miró J., Gali A., Udvardi L., Overhof H., and Son N.T. Appl. Phys. Lett. 75 (1999) 2103
40. Van de Walle C.G., and Neugebauer J. J. Appl. Phys. 95 (2004) 3851
41. P. Deák, T. Frauenheim, A. Gali, C.S. Harris, M. Arbab, unpublished.
42. Nielsen K.B., Dobaczewski L., Sogård S., and Nielsen B.B. Phys. Rev. B 65 (2002) 075205