Impact of exact exchange in the description of the electronic structure of organic charge-transfer molecular crystals

Physical Review B - Condensed Matter and Materials Physics

Volumn 90, Issue 16, 2014, Pages

  Fonari, Alexandr ^a   Sutton, Christopher ^a   Brédas, Jean Luc ^a   Coropceanu, Veaceslav ^a  

^a GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84908190328     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.90.165205     Document Type: Article

References (41)

1. V. Coropceanu, J. Cornil, D. A. da Silva Filho, Y. Olivier, R. Silbey, and J. L. Bredas, Chemical Reviews 107, 926 (2007). 10.1021/cr050140x
2. E. F. Valeev, V. Coropceanu, D. A. da Silva Filho, S. Salman, and J. L. Bredas, J. Am. Chem. Soc. 128, 9882 (2006). JACSAT 0002-7863 10.1021/ja061827h
3. S.-I. Machida, Y. Nakayama, S. Duhm, Q. Xin, A. Funakoshi, N. Ogawa, S. Kera, N. Ueno, and H. Ishii, Phys. Rev. Lett. 104, 156401 (2010). PRLTAO 0031-9007 10.1103/PhysRevLett.104.156401
4. R. C. Hatch, D. L. Huber, and H. Höchst, Phys. Rev. Lett. 104, 047601 (2010). PRLTAO 0031-9007 10.1103/PhysRevLett.104.047601
5. N. Koch, A. Vollmer, I. Salzmann, B. Nickel, H. Weiss, and J. P. Rabe, Phys. Rev. Lett. 96, 156803 (2006). PRLTAO 0031-9007 10.1103/PhysRevLett.96.156803
6. R. S. Sánchez-Carrera, V. Coropceanu, D. A. da Silva Filho, R. Friedlein, W. Osikowicz, R. Murdey, C. Suess, W. R. Salaneck, and J.-L. Brédas, J. Phys. Chem. B 110, 18904 (2006). JPCBFK 1520-6106 10.1021/jp057462p
7. C. Sutton, J. S. Sears, V. Coropceanu, and J. L. Bredas, J. Phys. Chem. Lett. 4, 919 (2013). JPCHAX 0022-3654 10.1021/jz3021292
8. T. Hasegawa and J. Takeya, Sci. Tech. Adv. Mater. 10, 024314 (2009). 10.1088/1468-6996/10/2/024314
9. L. Zhu, Y. Yi, Y. Li, E.-G. Kim, V. Coropceanu, and J. L. Bredas, J. Am. Chem. Soc. 134, 2340 (2012). JACSAT 0002-7863 10.1021/ja210284s
10. Y. Takahashi, T. Hasegawa, Y. Abe, Y. Tokura, and G. Saito, Appl. Phys. Lett. 88, 073504 (2006). APPLAB 0003-6951 10.1063/1.2173226
11. T. Siegrist, C. Besnard, S. Haas, M. Schiltz, P. Pattison, D. Chernyshov, B. Batlogg, and C. Kloc, Adv. Mater. 19, 2079 (2007). ADVMEW 0935-9648 10.1002/adma.200602072
12. T. J. Emge, F. M. Wiygul, J. S. Chappell, A. N. Bloch, J. P. Ferraris, D. O. Cowan, and T. J. Kistenmacher, Mol. Cryst. Liq. Cryst. 87, 137 (1982). MCLCA5 0026-8941 10.1080/00268948208083778
13. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
14. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997). PRLTAO 0031-9007 10.1103/PhysRevLett.78.1396
15. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999). JCPSA6 0021-9606 10.1063/1.478522
16. M. Valiev, E. J. Bylaska, N. Govind, K. Kowalski, T. P. Straatsma, H. J. J. Van Dam, D. Wang, J. Nieplocha, E. Apra, T. L. Windus, and W. A. de Jong, Comput. Phys. Commun. 181, 1477 (2010). CPHCBZ 0010-4655 10.1016/j.cpc.2010.04.018
17. R. Dovesi, R. Orlando, B. Civalleri, C. Roetti, V. R. Saunders, and C. M. Zicovich-Wilson, Z. Kristallogr.-Cryst. Mater. 220, 571 (2005)
18. J. Deslippe, G. Samsonidze, D. A. Strubbe, M. Jain, M. L. Cohen, and S. G. Louie, Comput. Phys. Commun. 183, 1269 (2012). CPHCBZ 0010-4655 10.1016/j.cpc.2011.12.006
19. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. D. Corso, S. d. Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, J. Phys.: Condens. Matter 21, 395502 (2009). 10.1088/0953-8984/21/39/395502
20. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991). PRBMDO 1098-0121 10.1103/PhysRevB.43.1993
21. M. S. Hybertsen and S. G. Louie, Phys. Rev. B 34, 5390 (1986). PRBMDO 1098-0121 10.1103/PhysRevB.34.5390
22. G. Kresse and J. Furthmüller, Comput. Mat. Sci. 6, 15 (1996). 10.1016/0927-0256(96)00008-0
23. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). PRBMDO 1098-0121 10.1103/PhysRevB.54.11169
24. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993). PRBMDO 1098-0121 10.1103/PhysRevB.47.558
25. G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994). PRBMDO 1098-0121 10.1103/PhysRevB.49.14251
26. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). PRBMDO 1098-0121 10.1103/PhysRevB.50.17953
27. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). PRBMDO 1098-0121 10.1103/PhysRevB.59.1758
28. 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
29. W. F. Perger, Chem. Phys. Lett. 368, 319 (2003). CHPLBC 0009-2614 10.1016/S0009-2614(02)01879-1
30. L. Hedin, Phys. Rev. 139, A796 (1965). PHRVAO 0031-899X 10.1103/PhysRev.139.A796
31. S. Sharifzadeh, A. Biller, L. Kronik, and J. B. Neaton, Phys. Rev. B 85, 125307 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.85.125307
32. T. Korzdorfer and N. Marom, Phys. Rev. B 86, 041110 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.86.041110
33. 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
34. M. L. Tiago, J. E. Northrup, and S. G. Louie, Phys. Rev. B 67, 115212 (2003). PRBMDO 1098-0121 10.1103/PhysRevB.67.115212
35. G. Giovannetti, S. Kumar, A. Stroppa, J. van den Brink, and S. Picozzi, Phys. Rev. Lett. 103, 266401 (2009). PRLTAO 0031-9007 10.1103/PhysRevLett.103.266401
36. K. Burke, J. Chem. Phys. 136, 150901 (2012). 10.1063/1.4704546
37. A. J. Cohen, P. Mori-Sánchez, and W. Yang, Chem. Rev. 112, 289 (2011). CHREAY 0009-2665 10.1021/cr200107z
38. T. Stein, L. Kronik, and R. Baer, J. Am. Chem. Soc. 131, 2818 (2009). JACSAT 0002-7863 10.1021/ja8087482
39. G. Sini, J. S. Sears, and J.-L. Brédas, J. Chem. Theory Comput. 7, 602 (2011). 10.1021/ct1005517
40. C. R. Zhang, J. S. Sears, B. Yang, S. G. Aziz, V. Coropceanu, and J. L. Bredas, J. Chem. Theory Comput. 10, 2379 (2014). 10.1021/ct500259m
41. C. A. Guido, E. Brémond, C. Adamo, and P. Cortona, J. Chem. Phys. 138, 021104 (2013). 10.1063/1.4775591