Managing the supercell approximation for charged defects in semiconductors: Finite-size scaling, charge correction factors, the band-gap problem, and the ab initio dielectric constant

Physical Review B - Condensed Matter and Materials Physics

Volumn 73, Issue 3, 2006, Pages

  Castleton, C W M ^a,b,d   Hoglund A ^c   Mirbt, S ^c  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^b MID SWEDEN UNIVERSITY   (Sweden)

^c UPPSALA UNIVERSITY   (Sweden)

^d Box 538   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33244472623     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.73.035215     Document Type: Article

References (30)

1. W. Kohn and L. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
2. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.64.1045 64, 1045 (1992).
3. M. Leslie and M. J. Gillian, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/18/5/005 18, 973 (1985).
4. C. W. M. Castleton and S. Mirbt, Physica B PHYBE3 0921-4526 340-342, 407 (2003).
5. C. W. M. Castleton and S. Mirbt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.195202 70, 195202 (2004).
6. P. A. Schultz, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.84. 1942 84, 1942 (2000);
7. U. Gerstmann, P. Deák, R. Rurali, B. Aradi, Th. Frauenheim, and H. Overhof, Physica B PHYBE3 0921-4526 340-342, 190 (2003);
8. B. Aradi, P. Deák, A. Gali, N. T. Son, and E. Janzén, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.233202 69, 233202 (2004).
9. L. N. Kantorovich, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60. 15476 60, 15476 (1999);
10. L. N. Kantorovich and I. I. Tupitsyn, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/11/32/307 11, 6159 (1999);
11. P. A. Schultz, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60.1551 60, 1551 (1999);
12. H. Nozaki and S. Itoh, Phys. Rev. E PLEEE8 1063-651X 10.1103/PhysRevE.62. 1390 62, 1390 (2000);
13. A. Castro, A. Rubio, and M. J. Stott, Can. J. Phys. CJPHAD 0008-4204 10.1139/p03-078 81, 1151 (2003).
14. G. Makov and M. C. Payne, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51.4014 51, 4014 (1995).
15. J. Lento, J.-L. Mozos, and R. M. Nieminen, J. Phys.: Condens. Matter JCOMEL 0953-8984 14, 2637 (2002).
16. C. G. Van de Walle and J. Neugebauer, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1682673 95, 3851 (2004).
17. S.-H. Wei, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/j.commatsci.2004. 02.024 30, 337 (2004).
18. A. Höglund, C. W. M. Castleton, and S. Mirbt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.195213 72, 195213 (2005).
19. M. Hedström, A. Schindlmayr, and M. Scheffler, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/1521-3951(200211)234:1<346::AID-PSSB346>3.0. CO;2-J 234, 346 (2002).
20. R. W. Jansen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.7666 41, 7666 (1990);
21. A. P. Seitsonen, R. Virkkunen, M. J. Puska, and R. M. Nieminen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.49.5253 49, 5253 (1994);
22. A. Höglund, M. C. Qian, C. W. M. Castleton, M. Göthelid, B. Johansson, and S. Mirbt (unpublished).
23. D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.7892 41, R7892 (1990);
24. G. Kresse and J. Hafner, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/6/40/015 6, 8245 (1994).
25. G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996).
26. C. W. M. Castleton and S. Mirbt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.085203 68, 085203 (2003).
27. H. Monkhorst and P. Pack, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188 13, 5188 (1976).
28. D. J. Chadi and M. L. Cohen, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.8.5747 8, 5747 (1973).
29. B. Arnaud and M. Alouani, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.085208 63, 085208 (2001).
30. J. P. Perdew and Y. Wang, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188 13, 5188 (1976).