Electronic structure calculations with the Tran-Blaha modified Becke-Johnson density functional

Physical Review B - Condensed Matter and Materials Physics

Volumn 82, Issue 20, 2010, Pages

  Singh, David J ^a  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 78649707240     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.82.205102     Document Type: Article

References (69)

1. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992). 10.1103/PhysRevB.46. 6671
2. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
3. F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009). 10.1103/PhysRevLett.102.226401
4. A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 (2006). 10.1063/1.2213970
5. R. Armiento, S. Kummel, and T. Korzdorfer, Phys. Rev. B 77, 165106 (2008). 10.1103/PhysRevB.77.165106
6. B. Silvi and A. Savin, Nature (London) 371, 683 (1994). 10.1038/371683a0
7. N. Seriani, J. Phys.: Condens. Matter 22, 255502 (2010). 10.1088/0953-8984/22/25/255502
8. D. J. Singh, Phys. Rev. B 82, 155145 (2010). 10.1103/PhysRevB.82.155145
9. D. J. Singh and L. Nordstrom, Planewaves, Pseudopotentials and the LAPW Method, 2nd ed. (Springer-Verlag, Berlin, 2006).
10. D. Singh, Phys. Rev. B 43, 6388 (1991). 10.1103/PhysRevB.43.6388
11. P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, and J. Luitz, WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties, edited by, K. Schwarz, (Technische Universität, Wien, Austria, 2001).
12. V. I. Anisimov, I. V. Solovyev, M. A. Korotin, M. T. Czyzyk, and G. A. Sawatzky, Phys. Rev. B 48, 16929 (1993). 10.1103/PhysRevB.48.16929
13. M. T. Czyzyk and G. A. Sawatzky, Phys. Rev. B 49, 14211 (1994). 10.1103/PhysRevB.49.14211
14. D. J. Singh and W. E. Pickett, Phys. Rev. B 44, 7715 (1991). 10.1103/PhysRevB.44.7715
15. E. Sjöstedt, L. Nordström, and D. J. Singh, Solid State Commun. 114, 15 (2000). 10.1016/S0038-1098(99)00577-3
16. S. Lany and A. Zunger, Phys. Rev. B 78, 235104 (2008). 10.1103/PhysRevB.78.235104
17. R. Laskowski and N. E. Christensen, Phys. Rev. B 73, 045201 (2006). 10.1103/PhysRevB.73.045201
18. M. Shishkin, M. Marsman, and G. Kresse, Phys. Rev. Lett. 99, 246403 (2007). 10.1103/PhysRevLett.99.246403
19. R. A. Powell, W. E. Spicer, and J. C. McMenamin, Phys. Rev. Lett. 27, 97 (1971). 10.1103/PhysRevLett.27.97
20. K. Ozawa, K. Sawada, Y. Shirotori, and K. Edamoto, J. Phys.: Condens. Matter 17, 1271 (2005). 10.1088/0953-8984/17/8/005
21. M. van Schilfgaarde, T. Kotani, and S. V. Faleev, Phys. Rev. B 74, 245125 (2006). 10.1103/PhysRevB.74.245125
22. J. Uddin and G. E. Scuseria, Phys. Rev. B 74, 245115 (2006). 10.1103/PhysRevB.74.245115
23. Y. E. Bogatov, O. A. Ochieng, A. K. Molodkin, and M. G. Safronenko, Zh. Neorg. Khim. 41, 856 (1996).
24. S. I. Kimura, F. Arai, and M. Ikezawa, J. Phys. Soc. Jpn. 69, 3451 (2000). 10.1143/JPSJ.69.3451
25. L. W. Roeland, G. J. Cock, F. A. Muller, A. C. Moleman, K. A. McEwen, R. G. Jordan, and D. W. Jones, J. Phys. F: Met. Phys. 5, L233 (1975). 10.1088/0305-4608/5/12/003
26. G. Schutz, M. Knulle, R. Wienke, W. Wilhelm, W. Wagner, P. Kienle, and R. Frahm, Z. Phys. B: Condens. Matter 73, 67 (1988). 10.1007/BF01312156
27. P. A. Dowben, D. LaGraffe, and M. Onellion, J. Phys.: Condens. Matter 1, 6571 (1989). 10.1088/0953-8984/1/37/006
28. D. J. Singh, Phys. Rev. B 44, 7451 (1991). 10.1103/PhysRevB.44.7451
29. S. Abdelouahed, N. Baadji, and M. Alouani, Phys. Rev. B 75, 094428 (2007). 10.1103/PhysRevB.75.094428
30. J. R. Banister, S. Legvold, and F. H. Spedding, Phys. Rev. 94, 1140 (1954). 10.1103/PhysRev.94.1140
31. P. Wells, P. C. Lanchester, D. W. Jones, and R. G. Jordan, J. Phys. F: Met. Phys. 4, 1729 (1974). 10.1088/0305-4608/4/10/019
32. J. A. Alford, M. Y. Chou, E. K. Chang, and S. G. Louie, Phys. Rev. B 67, 125110 (2003). 10.1103/PhysRevB.67.125110
33. K. K. Ng, F. C. Zhang, V. I. Anisimov, and T. M. Rice, Phys. Rev. Lett. 78, 1311 (1997). 10.1103/PhysRevLett.78.1311
34. K. K. Ng, F. C. Zhang, V. I. Anisimov, and T. M. Rice, Phys. Rev. B 59, 5398 (1999). 10.1103/PhysRevB.59.5398
35. P. van Gelderen, P. A. Bobbert, P. J. Kelly, and G. Brocks, Phys. Rev. Lett. 85, 2989 (2000). 10.1103/PhysRevLett.85.2989
36. R. Eder, H. F. Pen, and G. A. Sawatzky, Phys. Rev. B 56, 10115 (1997). 10.1103/PhysRevB.56.10115
37. P. van Gelderen, P. J. Kelly, and G. Brocks, Phys. Rev. B 63, 100301 (2001). 10.1103/PhysRevB.63.100301
38. T. Miyake, F. Aryasetiawan, H. Kino, and K. Terakura, Phys. Rev. B 61, 16491 (2000). 10.1103/PhysRevB.61.16491
39. Z. Wu, R. E. Cohen, D. J. Singh, R. Gupta, and M. Gupta, Phys. Rev. B 69, 085104 (2004). 10.1103/PhysRevB.69.085104
40. P. J. Kelly, J. P. Dekker, and R. Stumpf, Phys. Rev. Lett. 78, 1315 (1997). 10.1103/PhysRevLett.78.1315
41. R. Ahuja, B. Johansson, J. M. Wills, and O. Eriksson, Appl. Phys. Lett. 71, 3498 (1997). 10.1063/1.120371
42. A. T. M. van Gogh, E. S. Kooij, and R. Griessen, Phys. Rev. Lett. 83, 4614 (1999). 10.1103/PhysRevLett.83.4614
43. G. Vidal-Valat, J. P. Vidal, K. Kurki-Suonio, and R. Kurki-Suonio, Acta Crystallogr., Sect. A: Found. Crystallogr. 48, 46 (1992). 10.1107/ S0108767391008796
44. S. Ono, Y. Ishido, K. Imanari, T. Tabata, Y. K. Cho, R. Yamamoto, and M. Doyama, J. Less-Common Met. 88, 57 (1982). 10.1016/0022-5088(82)90014-5
45. J. W. Turley and H. W. Rinn, Inorg. Chem. 8, 18 (1969). 10.1021/ic50071a005
46. C. Moysés Araújo, S. Lebèque, O. Eriksson, B. Arnaud, M. Alouani, and R. Ahuja, J. Appl. Phys. 98, 096106 (2005). 10.1063/1.2128041
47. M. J. van Setten, V. A. Popa, G. A. de Wijs, and G. Brocks, Phys. Rev. B 75, 035204 (2007). 10.1103/PhysRevB.75.035204
48. S. Lebègue, M. Alouani, B. Arnaud, and W. E. Pickett, Europhys. Lett. 63, 562 (2003). 10.1209/epl/i2003-00562-1
49. S. Z. Karazhanov, A. G. Ulyashin, P. Ravindran, and P. Vajeeston, EPL 82, 17006 (2008). 10.1209/0295-5075/82/17006
50. J. Isidorsson, I. A. M. E. Giebels, H. Arwin, and R. Griessen, Phys. Rev. B 68, 115112 (2003). 10.1103/PhysRevB.68.115112
51. S. Souma, H. Komatsu, T. Takahashi, R. Kaji, T. Sasaki, Y. Yokoo, and J. Akimitsu, Phys. Rev. Lett. 90, 027202 (2003). 10.1103/PhysRevLett.90.027202
52. J. D. Denlinger, J. A. Clack, J. W. Allen, G. H. Gweon, D. M. Poirier, C. G. Olson, J. L. Sarrao, A. D. Bianchi, and Z. Fisk, Phys. Rev. Lett. 89, 157601 (2002). 10.1103/PhysRevLett.89.157601
53. B. K. Cho, J. S. Rhyee, B. H. Oh, M. H. Jung, H. C. Kim, Y. K. Yoon, J. H. Kim, and T. Ekino, Phys. Rev. B 69, 113202 (2004). 10.1103/PhysRevB.69.113202
54. J. H. Kim, Y. Lee, C. C. Homes, J. S. Rhyee, B. K. Cho, S. J. Oh, and E. J. Choi, Phys. Rev. B 71, 075105 (2005). 10.1103/PhysRevB.71.075105
55. H. J. Tromp, P. van Gelderen, P. J. Kelly, G. Brocks, and P. A. Bobbert, Phys. Rev. Lett. 87, 016401 (2001). 10.1103/PhysRevLett.87.016401
56. H. Kino, F. Aryasetiawan, K. Terakura, and T. Miyake, Phys. Rev. B 66, 121103 (R) (2002). 10.1103/PhysRevB.66.121103
57. Z. Wu, D. J. Singh, and R. E. Cohen, Phys. Rev. B 69, 193105 (2004). 10.1103/PhysRevB.69.193105
58. W. E. Pickett, H. Krakauer, R. E. Cohen, and D. J. Singh, Science 255, 46 (1992). 10.1126/science.255.5040.46
59. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B 44, 943 (1991). 10.1103/PhysRevB.44.943
60. A. Damascelli, Z. Hussain, and Z. X. Shen, Rev. Mod. Phys. 75, 473 (2003). 10.1103/RevModPhys.75.473
61. J. Karpinski, H. Schwer, I. Mangelschots, K. Conder, A. Morawski, T. Lada, and A. Pasezewin, Physica C 234, 10 (1994). 10.1016/0921-4534(94)90047-7
62. Y. Kamihara, T. Watanabe, M. Hirano, and H. Hosono, J. Am. Chem. Soc. 130, 3296 (2008). 10.1021/ja800073m
63. D. H. Lu, Nature (London) 455, 81 (2008). 10.1038/nature07263
64. D. J. Singh and M. H. Du, Phys. Rev. Lett. 100, 237003 (2008). 10.1103/PhysRevLett.100.237003
65. M. M. Qazilbash, J. J. Hamlin, R. E. Baumbach, L. Zhang, D. J. Singh, M. B. Maple, and D. N. Basov, Nat. Phys. 5, 647 (2009). 10.1038/nphys1343
66. C. de la Cruz, Nature (London) 453, 899 (2008). 10.1038/nature07057
67. I. I. Mazin, M. D. Johannes, L. Boeri, K. Koepernik, and D. J. Singh, Phys. Rev. B 78, 085104 (2008). 10.1103/PhysRevB.78.085104
68. D. J. Singh, Physica C 469, 418 (2009). 10.1016/j.physc.2009.03.035
69. I. I. Mazin, D. J. Singh, M. D. Johannes, and M. H. Du, Phys. Rev. Lett. 101, 057003 (2008). 10.1103/PhysRevLett.101.057003