Combined LDA and LDA-1/2 method to obtain defect formation energies in large silicon supercells

Physical Review B - Condensed Matter and Materials Physics

Volumn 88, Issue 22, 2013, Pages

  Matusalem, Filipe ^a   Ribeiro Jr , Mauro ^a   Marques, Marcelo ^a   Pelá, Ronaldo R ^a   Ferreira, Luiz G ^a,b   Teles, Lara K ^a  

^a INSTITUTO TECNOLÓGICO DE AERONÁUTICA   (Brazil)

^b UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84890681379     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.88.224102     Document Type: Article

References (65)

1. C. G. Van de Walle and A. Janotti, Advanced Calculations for Defects in Materials, edited by, A. Alkauskas, P. Deák, J. Neugebauer, A. Pasquarello, and, C. G. Van de Walle, (Wiley-VCH, Weinheim, 2011), pp. 1-3.
2. J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.23.5048 23, 5048 (1981).
3. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
4. P. Mori-Sánchez, A. J. Cohen, and W. Yang, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.146401 100, 146401 (2008). (Pubitemid 351514277)
5. J. P. Perdew and M. Levy, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.51.1884 51, 1884 (1983).
6. P. Deák, A. Gali, B. Aradi, and T. Frauenheim, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.201046210 248, 790 (2011).
7. R. Ramprasad, H. Zhu, P. Rinke, and M. Scheffler, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.108.066404 108, 066404 (2012).
8. A. Alkauskas and A. Pasquarello, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.125206 84, 125206 (2011).
9. P. Rinke, A. Janotti, M. Scheffler, and C. G. Van de Walle, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.102.026402 102, 026402 (2009).
10. L. Hedin, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.139.A796 139, A796 (1965).
11. C. Mietze, M. Landmann, E. Rauls, H. Machhadani, S. Sakr, M. Tchernycheva, F. H. Julien, W. G. Schmidt, K. Lischka, and D. J. As, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.195301 83, 195301 (2011).
12. M. J. Puska, S. Pöykkö, M. Pesola, and R. M. Nieminen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.58.1318 58, 1318 (1998).
13. F. Oba, A. Togo, I. Tanaka, J. Paier, and G. Kresse, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.77.245202 77, 245202 (2008).
14. J. Weber, A. Janotti, and C. Van de Walle, Microelectron. Eng. MIENEF 0167-9317 10.1016/j.mee.2009.03.059 86, 1756 (2009).
15. J. L. Lyons, A. Janotti, and C. G. Van de Walle, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.3274043 95, 252105 (2009).
16. J. R. Weber, A. Janotti, and C. G. Van de Walle, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.87.035203 87, 035203 (2013).
17. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1564060 118, 8207 (2003).
18. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2204597 124, 219906 (2006). (Pubitemid 43877849)
19. C. G. Van de Walle and A. Janotti, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.201046290 248, 19 (2011).
20. L. G. Ferreira, M. Marques, and L. K. Teles, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.78.125116 78, 125116 (2008).
21. L. G. Ferreira, M. Marques, and L. K. Teles, AIP Advances 2158-3226 10.1063/1.3624562 1, 32119 (2011).
22. M. Ribeiro, Jr., L. R. C. Fonseca, and L. G. Ferreira, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.241312 79, 241312 (2009).
23. A. Belabbes, A. Zaoui, and M. Ferhat, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.3527978 97, 242509 (2010).
24. R. R. Pelá, C. Caetano, M. Marques, L. G. Ferreira, J. Furthmüller, and L. K. Teles, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.3576570 98, 151907 (2011).
25. S. Zhang, J. Shi, M. Zhang, M. Yang, and J. Li, J. Phys. D: Appl. Phys. JPAPBE 0022-3727 10.1088/0022-3727/44/49/495304 44, 495304 (2011).
26. A. Belabbes, J. Furthmüller, and F. Bechstedt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.205304 84, 205304 (2011).
27. A. Belabbes, L. C. de Carvalho, A. Schleife, and F. Bechstedt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.125108 84, 125108 (2011).
28. R. R. Pelá, M. Marques, L. G. Ferreira, J. Furthmüller, and L. K. Teles, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.4718602 100, 202408 (2012).
29. J. Furthmüller, F. Hachenberg, A. Schleife, D. Rogers, F. H. Teherani, and F. Bechstedt, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.3675867 100, 022107 (2012).
30. S. Küfner, A. Schleife, B. Höffling, and F. Bechstedt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.86.075320 86, 075320 (2012).
31. A. Belabbes, C. Panse, J. Furthmüller, and F. Bechstedt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.86.075208 86, 075208 (2012).
32. J. P. T. Santos, M. Marques, L. G. Ferreira, R. R. Pelá, and L. K. Teles, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.4751285 101, 112403 (2012).
33. M. Ribeiro, Jr., L. Ferreira, L. Fonseca, and R. Ramprasad, Mater. Sci. Eng. B MSBTEK 0921-5107 10.1016/j.mseb.2011.12.044 177, 1460 (2012).
34. M. Ribeiro, Jr., L. R. C. Fonseca, T. Sadowski, and R. Ramprasad, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.3699054 111, 073708 (2012).
35. W. S. Patrocinio, M. Ribeiro, and L. R. Fonseca, Mater. Sci. Eng. B MSBTEK 0921-5107 10.1016/j.mseb.2012.02.028 177, 1497 (2012).
36. M. Ribeiro, Jr., L. R. C. Fonseca, and L. G. Ferreira, Europhys. Lett. EULEEJ 0295-5075 10.1209/0295-5075/94/27001 94, 27001 (2011).
37. Chris G. Van de Walle and J. Neugebauer, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1682673 95, 3851 (2004).
38. L. Kleinman, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.24.7412 24, 7412 (1981).
39. S. Lany and A. Zunger, Modell. Simul. Mater. Sci. Eng. MSMEEU 0965-0393 10.1088/0965-0393/17/8/084002 17, 084002 (2009).
40. A. Boonchun and W. R. L. Lambrecht, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.201046328 248, 1043 (2011).
41. S. Lany and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81. 113201 81, 113201 (2010).
42. W.-K. Leung, R. J. Needs, G. Rajagopal, S. Itoh, and S. Ihara, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.83.2351 83, 2351 (1999).
43. W.-C. Lee, S.-G. Lee, and K. J. Chang, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/10/5/009 10, 995 (1998).
44. O. K. Al-Mushadani and R. J. Needs, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.68.235205 68, 235205 (2003).
45. R. Car, P. J. Kelly, A. Oshiyama, and S. T. Pantelides, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.52.1814 52, 1814 (1984).
46. P. E. Blöchl, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
47. G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.59.1758 59, 1758 (1999).
48. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.47.558 47, 558 (1993).
49. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.49.14251 49, 14251 (1994).
50. G. Kresse and J. Furthmuller, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.54.11169 54, 11169 (1996).
51. J. Pack and H. Monkhorst, Phys. Rev. B 1098-0121 10.1103/PhysRevB.13.5188 13, 5188 (1976).
52. G. Makov and M. C. Payne, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.51.4014 51, 4014 (1995).
53. A. F. Wright and N. A. Modine, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.74.235209 74, 235209 (2006). (Pubitemid 44907461)
54. R. J. Needs, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/11/50/332 11, 10437 (1999).
55. E. R. Batista, J. Heyd, R. G. Hennig, B. P. Uberuaga, R. L. Martin, G. E. Scuseria, C. J. Umrigar, and J. W. Wilkins, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.74.121102 74, 121102 (2006). (Pubitemid 44455374)
56. H. Bracht, H. H. Silvestri, I. D. Sharp, and E. E. Haller, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.75.035211 75, 035211 (2007).
57. S. Lany and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.78. 235104 78, 235104 (2008).
58. A. Shabaev, K. Hoang, D. A. Papaconstantopoulos, M. Mehl, and N. Kioussis, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/j.commatsci.2013.06.055 79, 888 (2013).
59. R. Vaidyanathan, M. Y. L. Jung, and E. G. Seebauer, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.75.195209 75, 195209 (2007).
60. Y. Shimizu, M. Uematsu, and K. M. Itoh, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.98.095901 98, 095901 (2007). (Pubitemid 46363379)
61. A. Ural, P. B. Griffin, and J. D. Plummer, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.83.3454 83, 3454 (1999).
62. H. Bracht, E. E. Haller, and R. Clark-Phelps, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.81.393 81, 393 (1998).
63. H. Bracht, N. A. Stolwijk, and H. Mehrer, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.52.16542 52, 16542 (1995).
64. W. Frank, U. Gösele, H. Mehrer, and A. Seeger, Diffusion in Crystalline Solids, edited by, G. E. Murch, and, A. S. Nowick, (Academic Press, Orlando, 1984), p. 76.
65. V. V. Lukjanitsa, Semiconductors SMICES 1063-7826 10.1134/1.1568459 37, 404 (2003). (Pubitemid 36515827)