Theoretical unification of hybrid-DFT and DFT+U methods for the treatment of localized orbitals

Physical Review B - Condensed Matter and Materials Physics

Volumn 90, Issue 3, 2014, Pages

  Ivády, Viktor ^a,b   Armiento, Rickard ^a   Szász, Krisztián ^b,c   Janzén, Erik ^a   Gali, Adam ^b,d   Abrikosov, Igor A ^a  

^a LINKÖPING UNIVERSITY   (Sweden)

^b INSTITUTE OF EXPERIMENTAL MEDICINE   (Hungary)

^c EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^d BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84905378094     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.90.035146     Document Type: Article

References (82)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). PHRVAO 0031-899X 10.1103/PhysRev.136.B864
2. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
3. Y. Wang and J. P. Perdew, Phys. Rev. B 44, 13298 (1991). PRBMDO 0163-1829 10.1103/PhysRevB.44.13298
4. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
5. W. Kohn, Rev. Mod. Phys. 71, 1253 (1999). RMPHAT 0034-6861 10.1103/RevModPhys.71.1253
6. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). PRBMDO 0163-1829 10.1103/PhysRevB.23.5048
7. J. P. Perdew and M. Levy, Phys. Rev. Lett. 51, 1884 (1983). PRLTAO 0031-9007 10.1103/PhysRevLett.51.1884
8. L. J. Sham and M. Schlüter, Phys. Rev. Lett. 51, 1888 (1983). PRLTAO 0031-9007 10.1103/PhysRevLett.51.1888
9. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Phys. Rev. Lett. 49, 1691 (1982). PRLTAO 0031-9007 10.1103/PhysRevLett.49.1691
10. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B 44, 943 (1991). PRBMDO 0163-1829 10.1103/PhysRevB.44.943
11. V. I. Anisimov, I. V. Solovyev, M. A. Korotin, M. T. Czyżyk, and G. A. Sawatzky, Phys. Rev. B 48, 16929 (1993). PRBMDO 0163-1829 10.1103/PhysRevB.48.16929
12. V. I. Anisimov, F. Aryasetiawan, and A. I. Lichtenstein, J. Phys.: Condens. Matter 9, 767 (1997). JCOMEL 0953-8984 10.1088/0953-8984/9/4/002
13. L. Hedin, Phys. Rev. 139, A796 (1965). PHRVAO 0031-899X 10.1103/PhysRev.139.A796
14. A. Georges and G. Kotliar, Phys. Rev. B 45, 6479 (1992). PRBMDO 0163-1829 10.1103/PhysRevB.45.6479
15. A. Georges, G. Kotliar, W. Krauth, and M. J. Rozenberg, Rev. Mod. Phys. 68, 13 (1996). RMPHAT 0034-6861 10.1103/RevModPhys.68.13
16. G. Kotliar, S. Y. Savrasov, K. Haule, V. S. Oudovenko, O. Parcollet, and C. A. Marianetti, Rev. Mod. Phys. 78, 865 (2006). RMPHAT 0034-6861 10.1103/RevModPhys.78.865
17. S. Kümmel and L. Kronik, Rev. Mod. Phys. 80, 3 (2008). RMPHAT 0034-6861 10.1103/RevModPhys.80.3
18. A. D. Becke, J. Chem. Phys. 98, 1372 (1993). JCPSA6 0021-9606 10.1063/1.464304
19. A. Seidl, A. Görling, P. Vogl, J. A. Majewski, and M. Levy, Phys. Rev. B 53, 3764 (1996). PRBMDO 0163-1829 10.1103/PhysRevB.53.3764
20. J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. 105, 9982 (1996). JCPSA6 0021-9606 10.1063/1.472933
21. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). JCPSA6 0021-9606 10.1063/1.464913
22. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Chem. Phys. 98, 11623 (1994). JPCHAX 0022-3654 10.1021/j100096a001
23. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003). JCPSA6 0021-9606 10.1063/1.1564060
24. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006). JCPSA6 0021-9606 10.1063/1.2204597 (Pubitemid 43877849)
25. R. Baer, E. Livshits, and U. Salzner, Annu. Rev. Phys. Chem. 61, 85 (2010). ARPLAP 0066-426X 10.1146/annurev.physchem.012809.103321
26. M. Srebro and J. Autschbach, J. Phys. Chem. Lett. 3, 576 (2012). 1948-7185 10.1021/jz201685r
27. L. Kronik, T. Stein, S. Refaely-Abramson, and R. Baer, J. Chem. Theor. Comput. 8, 1515 (2012). 1549-9618 10.1021/ct2009363
28. S. Refaely-Abramson, S. Sharifzadeh, N. Govind, J. Autschbach, J. B. Neaton, R. Baer, and L. Kronik, Phys. Rev. Lett. 109, 226405 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.109.226405
29. S. Refaely-Abramson, S. Sharifzadeh, M. Jain, R. Baer, J. B. Neaton, and L. Kronik, Phys. Rev. B 88, 081204 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.88. 081204
30. A. Karolewski, L. Kronik, and S. Kümmel, J. Chem. Phys. 138, 204115 (2013). JCPSA6 0021-9606 10.1063/1.4807325
31. V. Atalla, M. Yoon, F. Caruso, P. Rinke, and M. Scheffler, Phys. Rev. B 88, 165122 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.88.165122
32. N. A. Richter, S. Sicolo, S. V. Levchenko, J. Sauer, and M. Scheffler, Phys. Rev. Lett. 111, 045502 (2013). PRLTAO 0031-9007 10.1103/PhysRevLett.111. 045502
33. M. Cococcioni and S. de Gironcoli, Phys. Rev. B 71, 035105 (2005). PRBMDO 1098-0121 10.1103/PhysRevB.71.035105 (Pubitemid 40396386)
34. H. J. Kulik, M. Cococcioni, D. A. Scherlis, and N. Marzari, Phys. Rev. Lett. 97, 103001 (2006). PRLTAO 0031-9007 10.1103/PhysRevLett.97.103001 (Pubitemid 44330972)
35. S. Lany and A. Zunger, Phys. Rev. B 80, 085202 (2009). PRBMDO 1098-0121 10.1103/PhysRevB.80.085202
36. S. Lany and A. Zunger, Phys. Rev. B 81, 205209 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.81.205209
37. I. Dabo, A. Ferretti, N. Poilvert, Y. Li, N. Marzari, and M. Cococcioni, Phys. Rev. B 82, 115121 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.82.115121
38. X. Andrade and A. Aspuru-Guzik, Phys. Rev. Lett. 107, 183002 (2011). PRLTAO 0031-9007 10.1103/PhysRevLett.107.183002
39. X. Zheng, A. J. Cohen, P. Mori-Sánchez, X. Hu, and W. Yang, Phys. Rev. Lett. 107, 026403 (2011). PRLTAO 0031-9007 10.1103/PhysRevLett.107.026403
40. A. P. Gaiduk, D. S. Firaha, and V. N. Staroverov, Phys. Rev. Lett. 108, 253005 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.108.253005
41. E. Kraisler and L. Kronik, Phys. Rev. Lett. 110, 126403 (2013). PRLTAO 0031-9007 10.1103/PhysRevLett.110.126403
42. J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, V. N. Staroverov, and J. Tao, Phys. Rev. A 76, 040501 (2007). PLRAAN 1050-2947 10.1103/PhysRevA.76.040501 (Pubitemid 47569096)
43. J. Jaramillo, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 1068 (2003). JCPSA6 0021-9606 10.1063/1.1528936
44. A. V. Arbuznikov and M. Kaupp, Chem. Phys. Lett. 440, 160 (2007). CHPLBC 0009-2614 10.1016/j.cplett.2007.04.020 (Pubitemid 46693736)
45. H. Bahmann, A. Rodenberg, A. V. Arbuznikov, and M. Kaupp, J. Chem. Phys. 126, 011103 (2007). JCPSA6 0021-9606 10.1063/1.2429058 (Pubitemid 46068388)
46. M. Kaupp, H. Bahmann, and A. V. Arbuznikov, J. Chem. Phys. 127, 194102 (2007). JCPSA6 0021-9606 10.1063/1.2795700 (Pubitemid 350159070)
47. B. G. Janesko, A. V. Krukau, and G. E. Scuseria, J. Chem. Phys. 129, 124110 (2008). JCPSA6 0021-9606 10.1063/1.2980056
48. A. V. Krukau, G. E. Scuseria, J. P. Perdew, and A. Savin, J. Chem. Phys. 129, 124103 (2008). JCPSA6 0021-9606 10.1063/1.2978377
49. A. V. Arbuznikov, H. Bahmann, and M. Kaupp, J. Phys. Chem. A 113, 11898 (2009). JPCAFH 1089-5639 10.1021/jp903233q
50. A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, Phys. Rev. B 52, R5467 (1995). PRBMDO 0163-1829 10.1103/PhysRevB.52.R5467
51. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B 57, 1505 (1998). PRBMDO 1098-0121 10.1103/PhysRevB.57.1505
52. H. Jiang, R. I. Gomez-Abal, P. Rinke, and M. Scheffler, Phys. Rev. B 82, 045108 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.82.045108
53. V. Ivády, I. A. Abrikosov, E. Janzén, and A. Gali, Phys. Rev. B 87, 205201 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.87.205201
54. M. T. Czyżyk and G. A. Sawatzky, Phys. Rev. B 49, 14211 (1994). PRBMDO 0163-1829 10.1103/PhysRevB.49.14211
55. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999). JCPSA6 0021-9606 10.1063/1.478522
56. J. P. Perdew and M. Levy, Phys. Rev. B 56, 16021 (1997). PRBMDO 0163-1829 10.1103/PhysRevB.56.16021
57. C.-O. Almbladh and U. von Barth, Phys. Rev. B 31, 3231 (1985). PRBMDO 0163-1829 10.1103/PhysRevB.31.3231
58. M. Grüning, A. Marini, and A. Rubio, J. Chem. Phys. 124, 154108 (2006). 10.1063/1.2189226
59. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). PRBMDO 0163-1829 10.1103/PhysRevB.50.17953
60. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). PRBMDO 1098-0121 10.1103/PhysRevB.59.1758
61. G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994). PRBMDO 0163-1829 10.1103/PhysRevB.49.14251
62. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). PRBMDO 0163-1829 10.1103/PhysRevB.54.11169
63. J. Paier, M. Marsman, K. Hummer, G. Kresse, I. C. Gerber, and J. G. Ángyán, J. Chem. Phys. 124, 154709 (2006). JCPSA6 0021-9606 10.1063/1.2187006
64. M. Marsman, J. Paier, A. Stroppa, and G. Kresse, J. Phys.: Condens. Matter 20, 064201 (2008). JCOMEL 0953-8984 10.1088/0953-8984/20/6/064201 (Pubitemid 351622636)
65. H.-P. Komsa, P. Broqvist, and A. Pasquarello, Phys. Rev. B 81, 205118 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.81.205118
66. Y. Goldberg, Properties of Advanced SemiconductorMaterials GaN, AlN, InN, BN, SiC, SiGe, edited by E. M. Levinshtein, L. S. Rumyantsev, and S. M. Shur (John Wiley and Sons, New York, 2001).
67. F. Iori, M. Gatti, and A. Rubio, Phys. Rev. B 85, 115129 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.85.115129
68. M. A. L. Marques, J. Vidal, M. J. T. Oliveira, L. Reining, and S. Botti, Phys. Rev. B 83, 035119 (2011). PRBMDO 1098-0121 10.1103/PhysRevB.83.035119
69. Q. Guo and A. Yoshida, Jpn. J. Appl. Phys. 33, 2453 (1994). JAPLD8 0021-4922 10.1143/JJAP.33.2453
70. S. Lany and A. Zunger, Phys. Rev. B 78, 235104 (2008). PRBMDO 1098-0121 10.1103/PhysRevB.78.235104
71. I. Dabo, B. Kozinsky, N. E. Singh-Miller, and N. Marzari, Phys. Rev. B 77, 115139 (2008). PRBMDO 1098-0121 10.1103/PhysRevB.77.115139
72. H.-P. Komsa, T. T. Rantala, and A. Pasquarello, Phys. Rev. B 86, 045112 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.86.045112
73. C. Freysoldt, J. Neugebauer, and C. G. Van de Walle, Phys. Rev. Lett. 102, 016402 (2009). PRLTAO 0031-9007 10.1103/PhysRevLett.102.016402
74. P. E. Blöchl, Phys. Rev. B 62, 6158 (2000). PRBMDO 0163-1829 10.1103/PhysRevB.62.6158 (Pubitemid 32336005)
75. K. Szász, T. Hornos, M. Marsman, and A. Gali, Phys. Rev. B 88, 075202 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.88.075202
76. U. Gerstmann, M. Amkreutz, and H. Overhof, Phys. Status Solidi (b) 217, 665 (2000). PSSBBD 0370-1972 10.1002/(SICI)1521-3951(200001)217:1<665::AID- PSSB665>3.0.CO;2-B
77. U. Gerstmann, A. T. Blumenau, and H. Overhof, Phys. Rev. B 63, 075204 (2001). PRBMDO 0163-1829 10.1103/PhysRevB.63.075204
78. J. Baur, U. Kaufmann, M. Kunzer, J. Schneider, H. Amano, I. Akasaki, T. Detchprohm, and K. Hiramatsu, Mater. Sci. Forum 196-201, 55 (1995). 1662-9752 10.4028/www.scientific.net/MSF.196-201.55
79. J. Baur, M. Kunzer, and J. Schneider, Phys. Status Solidi (a) 162, 153 (1997). 10.1002/1521-396X(199707)162:1<153::AID-PSSA153>3.0.CO;2-3
80. V. Ivády, A. Gällström, N. T. Son, E. Janzén, and A. Gali, Phys. Rev. Lett. 107, 195501 (2011). PRLTAO 0031-9007 10.1103/PhysRevLett.107.195501
81. B. Magnusson, M. Wagner, N. T. Son, and E. Janzén, Mater. Sci. Forum 338-342, 631 (2000). 1662-9752 10.4028/www.scientific.net/MSF.338-342.631
82. J. Schneider, H. D. Müller, K. Maier, W. Wilkening, F. Fuchs, A. Dörnen, S. Leibenzeder, and R. Stein, Appl. Phys. Lett. 56, 1184 (1990). APPLAB 0003-6951 10.1063/1.102555