Density-functional calculations for iii-v nitrides using the local-density approximation and the generalized gradient approximation

Physical Review B - Condensed Matter and Materials Physics

Volumn 59, Issue 8, 1999, Pages 5521-5535

  Stampfl, C ^a,b   Van de Walle, C G ^a  

^a PALO ALTO RESEARCH CENTER   (United States)

^b Fritz Haber Institut   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 11244291059     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.59.5521     Document Type: Article

References (86)

1. S. Strite and H. Morkoç, J. Vac. Sci. Technol. B 10, 1237 (1992).
2. Wide-Band-Gap Semiconductors, Proceedings of the Seventh Trieste Semiconductor Symposium, 1992, edited by C. G. Van de Walle (North-Holland, Amsterdam, 1993);also published as Physica B 185, 1 (1993).
3. H. Morkoç, S. Strite, G. B. Gao, M. E. Lin, B. Sverdlov, and M. Burns, J. Appl. Phys. 76, 1363 (1994).
4. F. A. Ponce and D. P. Bour, Nature (London) 386, 351 (1997).
5. S. Nakamura, Solid State Commun. 102, 237 (1997).
6. Properties of Group-III Nitrides, edited by J. H. Edgar, EMIS Datareviews Series (IEE, London, 1994).
7. S. Nakamura, T. Mukai, and M. Senoh, Appl. Phys. Lett. 64, 1687 (1994).
8. S. Nakamura, M. Senoh, N. Iwasa, S. Nagahama, T. Yamada, and T. Makai, Jpn. J. Appl. Phys. 34, L1332 (1995).
9. S. Nakamura, M. Senoh, S. Nagahama, N. Iwasa, T. Yamada, T. Matsushita, H. Kiyaku, and Y. Sugimoto, Jpn. J. Appl. Phys. 35, L74 (1996).
10. S. Nakamura, M. Senoh, S. Nagahama, N. Iwasa, T. Yamada, T. Matsushita, H. Kiyoku, Y. Sugimoto, T. Kozaki, H. Umemoto, M. Sano, and K. Chocho, J. Cryst. Growth 189/190, 820 (1998).
11. J. P. Perdew and M. Levy, Phys. Rev. Lett. 51, 1884 (1983).
12. L. J. Sham and M. Schlüter, Phys. Rev. Lett. 51, 1888 (1983).
13. W. R. Lambrecht, B. Segall, S. Strite, G. Martin, A. Agarwal, H. Morkoç, and A. Rockett, Phys. Rev. B 50, 14 155 (1994).
14. J. Hedman and N. Martenson, Phys. Scr. 22, 176 (1988).
15. R. W. Hunt, L. Vanzetti, T. Castro, K. M. Chen, L. Sorba, P. I. Cohen, W. Gladfelter, J. Van Hove, A. Kahn, and A. Franciosi, Physica B 185, 415 (1993).
16. S. A. Ding, G. Neuhold, J. H. Weaver, P. Haeberle, K. Horn, O. Brandt, H. Yang, and K. Ploog, J. Vac. Sci. Technol. A 14, 819 (1996).
17. C. B. Stagarescu, L.-C. Duda, K. E. Smith, J. H. Guo, J. Nordgren, R. Singh, and T. D. Moustakas, Phys. Rev. B 54, R17 335 (1996).
18. J. P. Perdew, J. A. Chevay, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
19. B. G. Johnson, P. M. W. Gill, and J. A. Pople, J. Chem. Phys. 98, 5612 (1993).
20. A. D. Becke, in The Challenge of d and f Electrons, ACS Symposium Series No. 394, edited by D. R. Salahub and M. C. Zerne (American Chemical Society, Washington, DC, 1989), p. 165.
21. A. Garcia, C. Elsaesser, J. Zhu, S. Louie, and M. L. Cohen, Phys. Rev. B 46, 9829 (1992).
22. Y.-M. Juan, E. Kaxiras, and R. G. Gordon, Phys. Rev. B 51, 9521 (1995).
23. A. Dal Corso, A. Pasquarello, A. Baldereschi, and R. Car, Phys. Rev. B 53, 1180 (1996).
24. M. Körling and J. Häglund, Phys. Rev. B 45, 13 293 (1992).
25. P. H. T. Philipsen, G. te Velde, and E. J. Baerands, Chem. Phys. Lett. 226, 583 (1994).
26. P. Hu, D. A. King, S. Crampin, M.-H. Lee, and M. C. Payne, Chem. Phys. Lett.230, 501 (1994).
27. D. Porezag and M. R. Pederson, J. Chem. Phys. 102, 9345 (1995).
28. J. Baker, M. Muir, and J. Andzelm, J. Chem. Phys. 102, 2063 (1995).
29. B. Hammer, K. W. Jacobsen, and J. K. Norskov, Phys. Rev. Lett. 70, 3971 (1993).
30. B. Hammer, M. Scheffler, K. W. Jarcobsen, and J. K. Norskov, Phys. Rev. Lett. 73, 1400 (1994).
31. T. C. Leung, C. T. Chan, and B. N. Harmon, Phys. Rev. B 44, 2923 (1991).
32. N. Moll, M. Bockstedte, M. Fuchs, E. Pehlke, and M. Scheffler, Phys. Rev. B 52, 2550 (1995).
33. D. R. Hamann, Phys. Rev. Lett. 76, 660 (1996).
34. P. Dufek, P. Blaha, V. Sliwko, and K. Schwarz, Phys. Rev. B 49, 10 170 (1994).
35. P. Dufek, P. Blaha, and K. Schwarz, Phys. Rev. B 50, 7279 (1994).
36. J. Neugebauer and Chris G. Van de Walle, Phys. Rev. B 50, 8067 (1994).
37. C. Stampfl and Chris G. Van de Walle, Appl. Phys. Lett. 72, 459 (1998).
38. M. van Schilfgaarde, A. Sher, and A.-B. Chen, J. Cryst. Growth 178, 8 (1997).
39. A. Rubio, J. L. Corkill, M. L. Cohen, E. L. Shirley, and S. G. Louie, Phys. Rev. B 48, 11 810 (1993).
40. M. Palummo, L. Reining, R. W. Godby, C. M. Bertoni, and N. Boernsen, Europhys. Lett. 26, 607 (1994).
41. V. Fiorentini, A. Satta, D. Vanderbilt, S. Massidda, and F. Meloni, in The Physics of Semiconductors, edited by D. J. Lockwood (World Scientific, Singapore, 1995), p. 137.
42. S. J. Jenkins, G. P. Srivastava, and J. C. Inkson, Phys. Rev. B 48, 4388 (1993).
43. D. Vogel, P. Krueger, and J. Pollmann, Phys. Rev. B 55, 12 836 (1997).
44. H. Rücker (unpublished).
45. X. Gonze, R. Stumpf, and M. Scheffler, Phys. Rev. B 44, 8503 (1991).
46. M. Teter, Phys. Rev. B 48, 5031 (1993).
47. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
48. M. Bockstedte, A. Kley, J. Neugebauer, and M. Scheffler, Comput. Phys. Commun. 107, 187 (1997);and http://www.fhi-berlin.mpg.de/th/fhimd/code.html
49. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
50. M. Fuchs and M. Scheffler, Comput. Phys. Commun. (to be published);and http://www.fhi-berlin.mpg.de/th/fhimd/code.html
51. M. Fuchs, M. Bockstedte, E. Pehlke, and M. Scheffler, Phys. Rev. B 57, 2134 (1998).
52. We tested (Formula presented) values of both (Formula presented) and (Formula presented) and (Formula presented) The (Formula presented) and (Formula presented) channels were always generated in the (Formula presented) configuration.
53. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
54. B. J. Min, C. T. Chan, and K. M. Ho, Phys. Rev. B 45, 1159 (1992).
55. J. S. Lin, A. Qteish, M. C. Payne, and V. Heine, Phys. Rev. B 47, 4174 (1993).
56. J. C. Slater, Quantum Theory of Molecules and Solids. Vol. 4: The Self-Consistent Field for Molecules and Solids (McGraw-Hill, New York, 1974).
57. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
58. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
59. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
60. J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986).
61. A. P. Seitsonen (private communication).
62. A. P. Seitsonen and M. Fuchs (private communication).
63. F. D. Murnaghan, Proc. Natl. Acad. Sci. USA 30, 244 (1944).
64. C. Kittel, Introduction to Solid State Physics, 6th ed. (Wiley, New York, 1986);Semiconductors Physics of Group IV Elements and III-V Compounds, edited by O. Madelung, Landolt-Börnstein, New Series, Group 3, Vol. 17, Pt. a (Springer, Berlin, 1981).
65. A. F. Wright and J. S. Nelson, Phys. Rev. B 51, 7866 (1995).
66. M. Buongiorno Nardelli, K. Rapcewicz, E. L. Briggs, C. Bungaro, J. Bernholc, in III-V Nitrides, edited by F. A. Ponce, T. D. Moustakas, I. Akasaki, and B. A. Monemar, MRS Symposia Proceedings No. 449 (Materials Research Society, Pittsburgh, 1997), p. 893.
67. K. Karch, F. Bechstedt, P. Pavone, and D. Strauch, Physica B 219, 445 (1996).
68. C.-Y. Yeh, Z. W. Lu, S. Froyen, and A. Zunger, Phys. Rev. B 46, 10 086 (1992).
69. K. Miwa and A. Fukumoto, Phys. Rev. B 48, 7897 (1993).
70. A. Satta, V. Fiorentini, A. Bosin, and F. Meloni, in Gallium Nitride and Related Materials, edited by R. D. Dupuis, J. A. Edmond, F. A. Ponce, and S. Nakamura, MRS Symposia Proceedings No. 395 (Materials Research Society, Pittsburgh, 1996), p. 515.
71. K. Kim, W. R. Lambrecht, and B. Segall, Phys. Rev. B 53, 16 310 (1996).
72. N. E. Christensen and I. Gorczyca, Phys. Rev. B 47, 4307 (1993).
73. B. Paulus, F.-H. Shi, and H. Stoll, J. Phys. Condens. Matter 9, 2745 (1997).
74. P. E. Van Camp, V. E. Van Doren, and J. T. Devreese, Solid State Commun. 81, 23 (1992);
75. P. E. Van CampV. E. Van DorenJ. T. DevreesePhys. Rev. B 44, 9056 (1991).
76. J. L. Corkill, A. Rubio, and M. L. Cohen, J. Phys.: Condens. Matter 6, 963 (1994).
77. E. Ruiz, S. Alvarez, and P. Alemany, Phys. Rev. B 49, 7115 (1994).
78. T. Kamiya, Jpn. J. Appl. Phys. 35, 4421 (1996).
79. S. J. Jenkins, G. P. Srivastava, and J. C. Inkson, J. Phys. C 6, 8781 (1994).
80. S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B 26, 1738 (1982).
81. V. Fiorentini, M. Methfessel, and M. Scheffler, Phys. Rev. B 47, 13 353 (1993).
82. R. Pandey, J. E. Jaffe, and N. M. Harrison, J. Phys. Chem. Solids 55, 1357 (1994).
83. R. C. Powell, N.-E. Lee, Y.-W. Kim, and J. E. Greene, J. Appl. Phys. 73, 189 (1993);
84. R. C. Powell, G. A. Tomasch, Y.-W. Kim, J. A. Thornton, and J. E. Greene, in Diamond, Silicon Carbide and Related Wide Band Gap Semiconductors, edited by J. T. Glass, R. Messier, and N. Fujimori, MRS Symposia Proceedings No. 162 (Materials Research Society, Pittsburgh, 1990), p. 525.
85. A. Munoz and K. Kunc, Phys. Rev. B 44, 10 372 (1991);
86. A. MunozK. KuncJ. Phys.: Condens. Matter 5, 6015 (1993).