Origin of the band dispersion in a metal phthalocyanine crystal

Physical Review B - Condensed Matter and Materials Physics

Volumn 90, Issue 24, 2014, Pages

  Yanagisawa, Susumu ^a   Yamauchi, Kunihiko ^b   Inaoka, Takeshi ^a   Oguchi, Tamio ^b   Hamada, Ikutaro ^c  

^a UNIVERSITY OF THE RYUKYUS   (Japan)

^b OSAKA UNIVERSITY   (Japan)

^c NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84919904177     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.90.245141     Document Type: Article

References (62)

1. V. Coropceanu, J. Cornil, D. A. da Silva Filho, Y. Olivier, R. Silbey, and J.-L. Brédas, Chem. Rev. 107, 926 (2007). CHREAY 0009-2665 10.1021/cr050140x
2. G. Koller, S. Berkebile, M. Oehzelt, P. Puschnig, C. Ambrosch-Draxl, F. P. Netzer, and M. G. Ramsey, Science 317, 351 (2007). SCIEAS 0036-8075 10.1126/science.1143239
3. H. Kakuta, T. Hirahara, I. Matsuda, T. Nagao, S. Hasegawa, N. Ueno, and K. Sakamoto, Phys. Rev. Lett. 98, 247601 (2007). PRLTAO 0031-9007 10.1103/PhysRevLett.98.247601
4. S. Berkebile, P. Puschnig, G. Koller, M. Oehzelt, F. P. Netzer, C. Ambrosch-Draxl, and M. G. Ramsey, Phys. Rev B 77, 115312 (2008). PRBMDO 1098-0121 10.1103/PhysRevB.77.115312
5. S. Ciuchi, R. C. Hatch, H. Höchst, C. Faber, X. Blase, and S. Fratini, Phys. Rev. Lett. 108, 256401 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.108.256401
6. 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
7. F. Bussolotti, Y. Yamada-Takamura, Y. Wang, and R. Friedlein, J. Chem. Phys. 135, 124709 (2011). JCPSA6 0021-9606 10.1063/1.3643717
8. Q. Xin, S. Duhm, F. Bussolotti, K. Akaike, Y. Kubozono, H. Aoki, T. Kosugi, S. Kera, and N. Ueno, Phys. Rev. Lett. 108, 226401 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.108.226401
9. H. Yamane and N. Kosugi, Phys. Rev. Lett. 111, 086602 (2013). PRLTAO 0031-9007 10.1103/PhysRevLett.111.086602
10. P. Puschnig and C. Ambrosch-Draxl, Phys. Rev. B 60, 7891 (1999). PRBMDO 0163-1829 10.1103/PhysRevB.60.7891
11. P. Puschnig, K. Hummer and C. Ambrosch-Draxl, G. Heimel, M. Oehzelt, and R. Resel, Phys. Rev. B 67, 235321 (2003). PRBMDO 0163-1829 10.1103/PhysRevB.67.235321
12. K. Hummer and C. Ambrosch-Draxl, Phys. Rev. B 72, 205205 (2005). PRBMDO 1098-0121 10.1103/PhysRevB.72.205205
13. A. Troisi and G. Orlandi, Phys. Rev. Lett. 96, 086601 (2006). PRLTAO 0031-9007 10.1103/PhysRevLett.96.086601
14. A. Troisi, Chem. Soc. Rev. 40, 2347 (2011). 0306-0012 10.1039/c0cs00198h
15. H. Tamura, M. Tsukada, H. Ishii, N. Kobayashi, and K. Hirose, Phys. Rev. B 86, 035208 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.86.035208
16. H. Ishii, K. Honma, N. Kobayashi, and K. Hirose, Phys. Rev B 85, 245206 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.85.245206
17. C. Motta and S. Sanvito, J. Chem. Theor. Comput. 10, 4624 (2014). 1549-9618 10.1021/ct500390a
18. J. Kleis, B. I. Lundqvist, D. C. Langreth, and E. Schröder, Phys. Rev. B 76, 100201 (R) (2007). PRBMDO 1098-0121 10.1103/PhysRevB.76.100201
19. D. Lu, Y. Li, D. Rocca, and G. Galli, Phys. Rev. Lett. 102, 206411 (2009). PRLTAO 0031-9007 10.1103/PhysRevLett.102.206411
20. A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009). PRLTAO 0031-9007 10.1103/PhysRevLett.102.073005
21. A. Otero-de-la-Roza and E. R. Johnson, J. Chem. Phys. 136, 174109 (2012) JCPSA6 0021-9606 10.1063/1.4705760;
22. A. Otero-de-la-Roza and E. R. Johnson, J. Chem. Phys. 137, 054103 (2012). JCPSA6 0021-9606 10.1063/1.4738961
23. A. Tkatchenko, R. A. DiStasio, Jr., R. Car, and M. Scheffler, Phys. Rev. Lett. 108, 236402 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.108.236402
24. J. Klimeš and A. Michaelides, J. Chem. Phys. 137, 120901 (2012), and references therein. JCPSA6 0021-9606 10.1063/1.4754130
25. I. Hamada, Phys. Rev. B 89, 121103 (R) (2014). PRBMDO 1098-0121 10.1103/PhysRevB.89.121103
26. A. M. Reilly and A. Tkatchenko, Phys. Rev. Lett. 113, 055701 (2014). PRLTAO 0031-9007 10.1103/PhysRevLett.113.055701
27. A. Hoshino, Y. Takenaka, and H. Miyaji, Acta Crystallogr. Sect. B: Struct. Sci. 59, 393 (2003). ASBSDK 0108-7681 10.1107/S010876810300942X
28. W. R. Scheidt and W. Dow, J. Am. Chem. Soc. 99, 1101 (1977). JACSAT 0002-7863 10.1021/ja00446a021
29. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004). PRLTAO 0031-9007 10.1103/PhysRevLett.92.246401
30. C. C. Lenzoff and A. B. P. Lever, Eds., Phthalocyanines, Properties and Applications (VCH, New York, 1989-1996), Vols. 1-4.
31. N. B. Mckeown, Phthalocyanine Materials (Cambridge University Press, Cambridge, 1998).
32. D. Wöhrle and D. Meissner, Adv. Mater. 3, 129 (1991). ADVMEW 0935-9648 10.1002/adma.19910030303
33. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). PRBMDO 0163-1829 10.1103/PhysRevB.50.17953
34. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). PRBMDO 0163-1829 10.1103/PhysRevB.54.11169
35. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). PRBMDO 1098-0121 10.1103/PhysRevB.59.1758
36. G. Román-Pérez and J. M. Soler, Phys. Rev. Lett. 103, 096102 (2009). PRLTAO 0031-9007 10.1103/PhysRevLett.103.096102
37. J. Klimeš, D. R. Bowler, and A. Michaelides, Phys. Rev. B 83, 195131 (2011). PRBMDO 1098-0121 10.1103/PhysRevB.83.195131
38. A. D. Becke, J. Chem. Phys. 85, 7184 (1986). JCPSA6 0021-9606 10.1063/1.451353
39. K. Lee, É. D. Murray, L. Kong, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. B 82, 081101 (R) (2010). PRBMDO 1098-0121 10.1103/PhysRevB.82.081101
40. F. Iwatsu, J. Crystal Growth 71, 629 (1985). JCRGAE 0022-0248 10.1016/0022-0248(85)90371-9
41. C. Schünemann, C. Elschner, A. A. Levin, M. Levichkova, K. Leo, and M. Riede, Thin Solid Films 519, 3939 (2011). 10.1016/j.tsf.2011.01.356
42. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
43. J. Klimeš, D. R. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010). JCOMEL 0953-8984 10.1088/0953-8984/22/2/022201
44. V. R. Cooper, Phys. Rev. B 81, 161104 (R) (2010). PRBMDO 1098-0121 10.1103/PhysRevB.81.161104
45. I. Hamada and M. Otani, Phys. Rev. B 82, 153412 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.82.153412
46. S. Grimme, J. Comput. Chem. 27, 1787 (2006). JCCHDD 0192-8651 10.1002/jcc.20495
47. See Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevB.90.245141 for additional information.
48. F. Iwatsu, T. Kobayashi, and N. Uyeda, J. Phys. Chem. 84, 3223 (1980). JPCHAX 0022-3654 10.1021/j100461a018
49. G. Giovannetti, G. Brocks, and J. van den Brink, Phys. Rev B 77, 035133 (2008). PRBMDO 1098-0121 10.1103/PhysRevB.77.035133
50. M.-S. Liao and S. Scheiner, J. Chem. Phys. 114, 9780 (2001). JCPSA6 0021-9606 10.1063/1.1367374
51. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003). JCPSA6 0021-9606 10.1063/1.1564060
52. M. M. Rieger, L. Steinbeck, I. D. White, H. N. Rojas, and R. W. Godby, Comput. Phys. Commun. 117, 211 (1999). CPHCBZ 0010-4655 10.1016/S0010-4655(98)00174-X
53. L. Steinbeck, A. Rubio, L. Reining, M. Torrent, I. D. White, and R. W. Godby, Comput. Phys. Commun. 125, 105 (2000). CPHCBZ 0010-4655 10.1016/S0010-4655(99)00466-X
54. C. Freysoldt, P. Eggert, P. Rinke, A. Schindlmayr, R. W. Godby, and M. Scheffler, Comput. Phys. Commun. 176, 1 (2007). CPHCBZ 0010-4655 10.1016/j.cpc.2006.07.018
55. Y. Morikawa, H. Ishii, and K. Seki, Phys. Rev. B 69, 041403 (2004). PRBMDO 1098-0121 10.1103/PhysRevB.69.041403
56. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991). PRBMDO 0163-1829 10.1103/PhysRevB.43.1993
57. S. Yanagisawa, Y. Morikawa, and A. Schindlmayr, Phys. Rev. B 88, 115438 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.88.115438
58. P. Umari and S. Fabris, J. Chem. Phys. 136, 174310 (2012). JCPSA6 0021-9606 10.1063/1.4705360
59. J.-L. Brédas, J. P. Calbert, D. A. da Silva Filho, and J. Cornil, Proc. Natl. Acad. Sci. USA 99, 5804 (2002). PNASA6 0027-8424 10.1073/pnas.092143399
60. N. Marzari, A. A. Mostofi, J. R. Yates, I. Souza, and D. Vanderbilt, Rev. Mod. Phys. 84, 1419 (2012). RMPHAT 0034-6861 10.1103/RevModPhys.84.1419
61. A. A. Mostofi, J. R. Yates, Y.-S. Lee, I. Souza, D. Vanderbilt, and N. Marzari, Comput. Phys. Commun. 178, 685 (2008). CPHCBZ 0010-4655 10.1016/j.cpc.2007.11.016
62. K. Momma and F. Izumi, J. Appl. Crystallogr. 44, 1272 (2011). JACGAR 0021-8898 10.1107/S0021889811038970