Hybrid functionals within the all-electron FLAPW method: Implementation and applications of PBE0

Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 19, 2010, Pages

  Betzinger, Markus ^a   Friedrich, Christoph ^a   Blügel, Stefan ^a  

^a FORSCHUNGSZENTRUM JÜLICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77955610826     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.195117     Document Type: Article

References (66)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
2. A Primer in Density Functional Theory, Lecture Notes in Physics Vol. 620, edited by, C. Fiolhais,,, F. Noguiera,, and, M. A. L. Marques, (Springer, New York, 2003). 10.1007/3-540-37072-2
3. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
4. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980). 10.1103/PhysRevLett.45.566
5. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980). 10.1139/p80-159
6. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
7. J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986). 10.1103/PhysRevB.33.8800
8. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
9. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999). 10.1063/1.478522
10. J. Muscat, A. Wander, and N. M. Harrison, Chem. Phys. Lett. 342, 397 (2001). 10.1016/S0009-2614(01)00616-9
11. C. Franchini, V. Bayer, R. Podloucky, J. Paier, and G. Kresse, Phys. Rev. B 72, 045132 (2005). 10.1103/PhysRevB.72.045132
12. T. Bredow and A. R. Gerson, Phys. Rev. B 61, 5194 (2000). 10.1103/PhysRevB.61.5194
13. A. Seidl, A. Görling, P. Vogl, J. A. Majewski, and M. Levy, Phys. Rev. B 53, 3764 (1996). 10.1103/PhysRevB.53.3764
14. A. D. Becke, J. Chem. Phys. 98, 1372 (1993). 10.1063/1.464304
15. J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. 105, 9982 (1996). 10.1063/1.472933
16. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994). 10.1021/j100096a001
17. J. Tao, S. Tretiak, and J. Zhu, J. Chem. Phys. 128, 084110 (2008). 10.1063/1.2837831
18. V. R. Saunders, R. Dovesi, C. Roetti, M. Causà, N. M. Harrison, R. Orlando, and C. M. Zicovich-Wilson, CRYSTAL98 User's Manual (University of Torino, Torino, 1998).
19. S. Chawla and G. A. Voth, J. Chem. Phys. 108, 4697 (1998). 10.1063/1.476307
20. J. Paier, R. Hirschl, M. Marsman, and G. Kresse, J. Chem. Phys. 122, 234102 (2005). 10.1063/1.1926272
21. P. Novák, J. Kunes, L. Chaput, and W. E. Pickett, Phys. Status Solidi B 243, 563 (2006). 10.1002/pssb.200541371
22. S. Massidda, M. Posternak, and A. Baldereschi, Phys. Rev. B 48, 5058 (1993). 10.1103/PhysRevB.48.5058
23. M. Weinert, J. Math. Phys. 22, 2433 (1981). 10.1063/1.524800
24. T. Kotani and M. van Schilfgaarde, Solid State Commun. 121, 461 (2002). 10.1016/S0038-1098(02)00028-5
25. C. Friedrich, A. Schindlmayr, and S. Blügel, Comput. Phys. Commun. 180, 347 (2009). 10.1016/j.cpc.2008.10.009
26. J. Harris and R. O. Jones, J. Phys. F: Met. Phys. 4, 1170 (1974). 10.1088/0305-4608/4/8/013
27. O. Gunnarsson and B. I. Lundqvist, Phys. Rev. B 13, 4274 (1976). 10.1103/PhysRevB.13.4274
28. D. C. Langreth and J. P. Perdew, Solid State Commun. 17, 1425 (1975). 10.1016/0038-1098(75)90618-3
29. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003). 10.1063/1.1564060
30. J. Heyd, J. E. Peralta, G. E. Scuseria, and R. L. Martin, J. Chem. Phys. 123, 174101 (2005). 10.1063/1.2085170
31. C. G. Broyden, Math. Comput. 19, 577 (1965). 10.2307/2003941
32. C. G. Broyden, Math. Comput. 21, 368 (1967). 10.2307/2003239
33. L. Dagens and F. Perrot, Phys. Rev. B 5, 641 (1972). 10.1103/PhysRevB.5. 641
34. E. Wimmer, H. Krakauer, M. Weinert, and A. J. Freeman, Phys. Rev. B 24, 864 (1981). 10.1103/PhysRevB.24.864
35. M. Weinert, E. Wimmer, and A. J. Freeman, Phys. Rev. B 26, 4571 (1982). 10.1103/PhysRevB.26.4571
36. H. J. F. Jansen and A. J. Freeman, Phys. Rev. B 30, 561 (1984). 10.1103/PhysRevB.30.561
37. D. Singh, Phys. Rev. B 43, 6388 (1991). 10.1103/PhysRevB.43.6388
38. E. E. Krasovskii, A. N. Yaresko, and V. N. Antonov, J. Electron Spectrosc. Relat. Phenom. 68, 157 (1994). 10.1016/0368-2048(94)02113-9
39. F. Aryasetiawan and O. Gunnarsson, Phys. Rev. B 49, 16214 (1994). 10.1103/PhysRevB.49.16214
40. http://www.flapw.de
41. C. Friedrich, A. Schindlmayr, and S. Blügel, Phys. Rev. B 81, 125102 (2010). 10.1103/PhysRevB.81.125102
42. J. Paier, M. Marsman, K. Hummer, G. Kresse, I. C. Gerber, and J. G. Angyan, J. Chem. Phys. 124, 154709 (2006). 10.1063/1.2187006
43. T. C. Chiang and F. J. Himpsel, in Electronic Structure of Solids: Photoemission Spectra and Related Data, Landolt-Börnstein New Series, Group III, Vol. 23A, edited by, A. Goldmann, and, E.-E. Koch, (Springer, Berlin, 1989).
44. S. Adachi, Optical Constants of Crystalline and Amorphous Semiconductors: Numerical Data and Graphical Information (Kluwer Academic, Dordrecht, 1999).
45. R. T. Poole, J. Liesegang, R. C. G. Leckey, and J. G. Jenkin, Phys. Rev. B 11, 5190 (1975). 10.1103/PhysRevB.11.5190
46. R. J. Magyar, A. Fleszar, and E. K. U. Gross, Phys. Rev. B 69, 045111 (2004). 10.1103/PhysRevB.69.045111
47. N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997). 10.1103/PhysRevB.56.12847
48. I. Souza, N. Marzari, and D. Vanderbilt, Phys. Rev. B 65, 035109 (2001). 10.1103/PhysRevB.65.035109
49. F. Freimuth, Y. Mokrousov, D. Wortmann, S. Heinze, and S. Blügel, Phys. Rev. B 78, 035120 (2008). 10.1103/PhysRevB.78.035120
50. A. A. Mostofi, J. R. Yates, Y.-S. Lee, I. Souza, D. Vanderbilt, and N. Marzari, Comput. Phys. Commun. 178, 685 (2008). 10.1016/j.cpc.2007.11.016
51. Semiconductors: II-VI and I-VII Compounds; Semimagnetic Compounds, Landolt-Börnstein, Group III, Vol. 41B, edited by, O. Madelung,,, U. Rössler,, and, M. Schulz, (Springer, Berlin, 1999).
52. K. van Benthem, C. Elsasser, and R. H. French, J. Appl. Phys. 90, 6156 (2001). 10.1063/1.1415766
53. R. H. French, J. Am. Ceram. Soc. 73, 477 (1990). 10.1111/j.1151-2916. 1990.tb06541.x
54. E. T. Arakawa and M. W. Williams, J. Phys. Chem. Solids 29, 735 (1968). 10.1016/0022-3697(68)90135-2
55. A. Mauger and C. Godart, Phys. Rep. 141, 51 (1986). 10.1016/0370-1573(86) 90139-0
56. D. Vogel, P. Kruger, and J. Pollmann, Phys. Rev. B 52, R14316 (1995). 10.1103/PhysRevB.52.R14316
57. P. G. Steeneken, L. H. Tjeng, I. Elfimov, G. A. Sawatzky, G. Ghiringhelli, N. B. Brookes, and D.-J. Huang, Phys. Rev. Lett. 88, 047201 (2002). 10.1103/PhysRevLett.88.047201
58. J. S. Moodera, T. S. Santos, and T. Nagahama, J. Phys.: Condens. Matter 19, 165202 (2007). 10.1088/0953-8984/19/16/165202
59. M. Müller, G.-X. Miao, and J. S. Moodera, EPL 88, 47006 (2009). 10.1209/0295-5075/88/47006
60. P. Larson and W. R. L. Lambrecht, J. Phys.: Condens. Matter 18, 11333 (2006). 10.1088/0953-8984/18/49/024
61. N. J. C. Ingle and I. S. Elfimov, Phys. Rev. B 77, 121202 (R) (2008). 10.1103/PhysRevB.77.121202
62. A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. 125, 224106 (2006). 10.1063/1.2404663
63. A. Görling, Phys. Rev. B 53, 7024 (1996). 10.1103/PhysRevB.53.7024
64. M. Städele, M. Moukara, J. A. Majewski, P. Vogl, and A. Görling, Phys. Rev. B 59, 10031 (1999). 10.1103/PhysRevB.59.10031
65. E. O. Kane, J. Phys. Chem. Solids 1, 82 (1956). 10.1016/0022-3697(56) 90014-2
66. T. Shishidou and T. Oguchi, Phys. Rev. B 78, 245107 (2008). 10.1103/PhysRevB.78.245107