Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional

Journal of Chemical Physics

Volumn 123, Issue 17, 2005, Pages

  Heyd, Jochen ^a   Peralta, Juan E ^a   Scuseria, Gustavo E ^a   Martin, Richard L ^b  

^a RICE UNIVERSITY   (United States)

^b LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BAND GAPS; BINARY SEMICONDUCTORS; HYBRID DENSITY FUNCTIUONAL; SPIN-DENSITY;

COMPUTATION THEORY; DENSITY (SPECIFIC GRAVITY); ERROR ANALYSIS; INTEGRAL EQUATIONS; LATTICE CONSTANTS; SEMICONDUCTOR MATERIALS;

ENERGY GAP;

EID: 27644519159     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2085170     Document Type: Article

References (68)

1. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
2. J. P. Perdew, Int. J. Quantum Chem. 30, 451 (1986).
3. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
4. J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003).
5. V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, J. Chem. Phys. 119, 12129 (2003).
6. V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, Phys. Rev. B 69, 075102 (2004).
7. G. Baraff and M. Schlüter, Phys. Rev. B 30, 3460 (1984).
8. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B 44, 943 (1991).
9. V. I. Anisimov, I. V. Solovyev, M. A. Korotin, M. T. Czyzyk, and G. A. Sawatzky, Phys. Rev. B 48, 16929 (1993).
10. A. I. Lichtenstein, J. Zaanen, and V. I. Anisimov, Phys. Rev. B 52, R5467 (1995).
11. W. G. Aulbur, L. Jonsson, and J. W. Wilkins, Solid State Phys. 54, 1 (2000).
12. A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
13. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 106, 1063 (1997).
14. J. Heyd and G. E. Scuseria, J. Chem. Phys. 120, 7274 (2004).
15. N. W. Ashcroft and N. D. Mermin, Solid State Physics (Saunders College, Orlando, Florida, 1976), p. 335.
16. W. Kohn, Int. J. Quantum Chem. 56, 229 (1995).
17. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003).
18. J. Heyd and G. E. Scuseria, J. Chem. Phys. 121, 1187 (2004).
19. D. Pines, Elementary Excitations in Solids (Perseus Books, Reading, Massachusetts, 1999).
20. R. D. Adamson, J. P. Dombroski, and P. M. W. Gill, Chem. Phys. Lett. 254, 329 (1996).
21. P. M. W. Gill, R. D. Adamson, and J. A. Pople, Mol. Phys. 88, 1005 (1996).
22. A. Savin, Recent Developments and Applications of Modern Density Functional Theory (Elsevier Science, New York, 1996), pp. 327-357.
23. H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys. 115, 3540 (2001).
24. A. Seidl, A. Görling, P. Vogl, and J. A. Majewski, Phys. Rev. B 53, 3764 (1996).
25. M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999).
26. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999).
27. D. C. Langreth and J. P. Perdew, Solid State Commun. 17, 1425 (1975).
28. J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. 105, 9982 (1996).
29. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
30. O. Vydrov, J. Heyd, and G. E. Scuseria (unpublished).
31. I. D. Prodan, G. E. Scuseria, J. A. Sordo, K. N. Kudin, and R. L. Martin, J. Chem. Phys. 123, 014703 (2005).
32. I. D. Prodan, G. E. Scuseria, and R. L. Martin (unpublished).
33. J. Uddin, J. E. Peralta, and G. E. Scuseria, Phys. Rev. B 71, 155112 (2005).
34. J. Uddin and G. E. Scuseria, Phys. Rev. B 72, 035101 (2005).
35. T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. 393, 51 (2004).
36. D. M. Bylander and L. Kleinman, Phys. Rev. B 41, 7868 (1990).
37. See EPAPS Document No. E-JCPSA6-123-301539 for our detailed results for experimental and optimized structures, as well as calculated bandgaps and basis sets used. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/ pubservs/epaps.html).
38. M. J. Frisch, G. W. Trucks, H. B. Schlegel, Gaussian Development Version, Revision C.01 (Gaussian, Inc., Pittsburgh PA, 2004).
39. K. N. Kudin and G. E. Scuseria, Phys. Rev. B 61, 16440 (2000).
40. J. C. Burant, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 105, 8969 (1996).
41. M. C. Strain, G. E. Scuseria, and M. J. Frisch, Science 271, 51 (1996).
42. M. Douglas and N. M. Kroll, Ann. Phys. 82, 89 (1974).
43. B. A. Hess, Phys. Rev. A 32, 756 (1985).
44. B. A. Hess, Phys. Rev. A 33, 3742 (1986).
45. J. E. Peralta, J. Uddin, and G. E. Scuseria, J. Chem. Phys. 122, 084108 (2005).
46. G. L. Malli, A. B. F. Da Silva, and Y. Ishikawa, Phys. Rev. A 47, 143 (1993).
47. B. Metz, H. Stoll, and M. Dolg, J. Chem. Phys. 113, 2563 (2000).
48. O. Madelung, Semiconductors-Basic Data 2nd ed. (Springer, New York, 1996).
49. B. Rafferty and L. M. Brown, Phys. Rev. B 58, 10326 (1998).
50. R. M. Wentzcovitch and M. L. Cohen, J. Phys. C 19, 6791 (1986).
51. Q. Guo and A. Yoshida, Jpn. J. Appl. Phys., Part 1 33, 2453 (1994).
52. B. Monemar, Phys. Rev. B 8, 5711 (1973).
53. X. Zhu and S. G. Louie, Phys. Rev. B 43, 14142 (1991).
54. B. Monemar, Phys. Rev. B 10, 676 (1974).
55. G. Ramírez-Flores, H. Navarro-Contreras, and A. Lastras-Martínez, Phys. Rev. B 50, 8433 (1994).
56. M. Levinshtein, S. Rumyantsev, and M. Shur, Semiconductor Parameters (World Scientific, Singapore, 1996).
57. B. Arnaudov, T. Paskova, P. P. Paskov, B. Magnusson, E. Valcheva, B. Monemar, H. Lu, W. J. Schaff, H. Amano, and I. Akasaki, Phys. Rev. B 69, 115216 (2004).
58. O. Zakharov, A. Rubio, X. Blase, M. L. Cohen, and S. G. Louie, Phys. Rev. B 50, 10780 (1994).
59. U. Lunz, C. Schumacher, J. Nürnberger, K. Schüll, A. Gerhard, U. Schüssler, B. Jobst, W. Faschinger, and G. Landwehr, Semicond. Sci. Technol. 12, 970 (1997).
60. W. Walukievicz, W. Shan, K. M. Yu, J. W. Ager III, E. E. Haller, I. Miotkowski, M. J. Seong, H. Alawadhi, and A. K. Ramdas, Phys. Rev. Lett. 85, 1552 (2000).
61. D. Wolverson, D. M. Bird, C. Bradford, K. A. Prior, and B. C. Cavenett, Phys. Rev. B 64, 113203 (2001).
62. D. Rached, N. Benkhettou, B. Soudini, B. Abbar, N. Sekkal, and M. Driz, Phys. Status Solidi B 240, 565 (2003).
63. J. M. Hartmann, J. Cibert, F. Kany, H. Mariette, M. Charleux, P. Alleysson, R. Langer, and G. Feuillet, J. Appl. Phys. 80, 6257 (1996).
64. H. Luo, R. G. Greene, K. Ghandehari, T. Li, and A. L. Ruoff, Phys. Rev. B 50, 16232 (1994).
65. H. Luo, R. G. Greene, and A. L. Ruoff, Phys. Rev. B 49, 15341 (1994).
66. H. G. Zimmer, H. Winzen, and K. Syassen, Phys. Rev. B 32, 4066 (1985).
67. G. Kalpana, B. Palanivel, and M. Rajagopalan, Phys. Rev. B 50, 12318 (1994).
68. R. J. Zollweg, Phys. Rev. 111, 113 (1958).