Toward the parametrization of the Hubbard model for salts of bis(ethylenedithio)tetrathiafulvalene: A density functional study of isolated molecules

Journal of Chemical Physics

Volumn 130, Issue 10, 2009, Pages

  Scriven, Edan ^a   Powell, B J ^a  

^a UNIVERSITY OF QUEENSLAND   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

HUBBARD MODEL; MOLECULES; PHASE DIAGRAMS;

A DENSITIES; BASIS OF CALCULATIONS; BEDT-TTF; BEDT-TTF SALTS; BIS(ETHYLENEDITHIO)-TETRATHIAFULVALENE; COULOMB REPULSIONS; HUBBARD; ISOLATED MOLECULES; PARAMETRIZATION; PRESSURE DEPENDENCES; STANDARD DEVIATIONS;

SALTS;

EID: 62549141810     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3080543     Document Type: Article

References (70)

1. For a recent review, see A. J. Cohen, P. Mori-Sanchez, and W. T. Yang, Science 0036-8075 10.1126/science.1158722 321, 792 (2008).
2. For a recent review, see B. J. Powell and R. H. McKenzie, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/18/45/R03 18, R827 (2006).
3. For a recent review, see H. Seo, J. Merino, H. Yoshioka, and M. Ogata, J. Phys. Soc. Jpn. 0031-9015 10.1143/JPSJ.75.051009 75, 051009 (2006).
4. O. Gunnarsson, Alkali-Doped Fullerides: Narrow-Band Solids with Unusual Properties (World Scientific, Singapore, 2004).
5. G. Brocks, J. van den Brink, and A. F. Morpurgo, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.93.146405 93, 146405 (2004).
6. L. Cano-Cort́s, A. Dolfen, J. Merino, J. Behler, B. Delley, K. Reuter, and E. Koch, Eur. Phys. J. B 1434-6028 10.1140/epjb/e2007-00110-y 56, 173 (2007).
7. Y. Imamura, S. Ten-no, K. Yonemitsu, and Y. Tanimura, J. Chem. Phys. 0021-9606 10.1063/1.479894 111, 5986 (1999).
8. A. Fortunelli and A. Painelli, J. Chem. Phys. 0021-9606 10.1063/1.473886 106, 8041 (1997); A. Fortunelli and A. Painelli, J. Chem. Phys. 0021-9606 10.1063/1.473885 106, 8051 (1997); A. Fortunelli and A. Painelli, Phys. Rev. B 0163-1829 10.1103/PhysRevB.55.16088 55, 16088 (1997).
9. L. Ducasse, A. Fritsch, and F. Castet, Synth. Met. 0379-6779 10.1016/S0379-6779(97)80375-X 85, 1627 (1997).
10. F. Castet, A. Fritsch, and L. Ducasse, J. Phys. I 1155-4304 10.1051/jp1:1996231 6, 583 (1996).
11. E. Demiralp, S. Dasgupta, and W. A. Goddard III, J. Am. Chem. Soc. 0002-7863 10.1021/ja00136a012 117, 8154 (1995); E. Demiralp, S. Dasgupta, and W. A. Goddard III, J. Phys. Chem. A 1089-5639 10.1021/jp963004s 101, 1975 (1997); E. Demiralp and W. A. Goddard III, J. Phys. Chem. A 1089-5639 10.1021/jp9728161, 102, 2466 (1998); A. Girlando, M. Masino, G. Visentini, R. G. Della Valle, A. Brillante, and E. Venuti, Phys. Rev. B 0163-1829 10.1103/PhysRevB.62.14476 62, 14476 (2000); A. Girlando, M. Masino, A. Brillante, R. G. Della Valle, and E. Venuti, Phys. Rev. B 0163-1829 10.1103/PhysRevB.62.14476 62, 14476 (2000); A. Girlando, M. Masino, A. Brillante, R. G. Della Valle, and E. Venuti, Phys. Rev. B 66, 100507 (2002).
12. T. Ishiguro, K. Yamaji, and G. Saito, Organic Superconductors (Springer-Verlag, Heidelberg, 1998).
13. See, for example, J. Yamada, H. Akutsu, H. Nishakawa, and K. Kikuchi, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr0306687 104, 5057 (2004); J. M. Fabre, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr0306440 104, 5133 (2004); U. Geiser and J. A. Schlueter, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr0306844 104, 5203 (2004).
14. See, for example, H. Kino and H. Fukuyama, J. Phys. Soc. Jpn. 0031-9015 10.1143/JPSJ.65.2158 65, 2158 (1996); K. Kanoda, Physica C 0921-4534 282-287, 299 (1997); K. Kanoda, Hyperfine Interact. 0304-3843 10.1023/A:1012696314318 104, 235 (1997); R. H. McKenzie, Comments Condens. Matter Phys. 0885-4483 18, 309 (1998); C. Hotta, J. Phys. Soc. Jpn. 0031-9015 10.1143/JPSJ.72.840 72, 840 (2003); H. Seo, C. Hotta, and H. Fukuyama, Chem. Rev. (Washington, D.C.) 104, 5005 (2004).
15. B. J. Powell, M. R. Pederson, and T. Baruah, arXiv:cond-mat/0510205.
16. See, for example, J. M. Williams, J. R. Ferraro, R. J. Thorn, K. D. Carlson, U. Geiser, H. H. Wang, A. M. Kini, M. -H. Whangbo, Organic Superconductors (including Fullerenes): Synthesis, Structure, Properties and Theory (Prentice Hall, New Jersey, 1992); E. Canadell, Chem. Mater. 0897-4756 10.1021/cm980176o 10, 2770 (1998); A. Painelli, A. Girlando, A. Fortunelli, Phys. Rev. B 64, 054509 (2001).
17. R. L. Martin and J. P. Ritchie, Phys. Rev. B 0163-1829 10.1103/PhysRevB.48.4845 48, 4845 (1993).
18. V. P. Antropov, O. Gunnarsson, and O. Jepsen, Phys. Rev. B 0163-1829 10.1103/PhysRevB.46.13647 46, 13647 (1992).
19. M. R. Pederson and A. A. Quong, Phys. Rev. B 0163-1829 10.1103/PhysRevB.46.13584 46, 13584 (1992).
20. O. Gunnarsson, Phys. Rev. B 0163-1829 10.1103/PhysRevB.41.514 41, 514 (1990).
21. U. Rössler, Solid State Theory (Springer, Berlin, 2004); G. D. Mahan, Many-Particle Physics (Kluwer Academic, New York, 2000).
22. R. L. Graham and K. F. Freed, J. Chem. Phys. 0021-9606 10.1063/1.462166 96, 1304 (1992); C. M. Martin and K. F. Freed, J. Chem. Phys. 0021-9606 10.1063/1.466889 100, 7454 (1994); J. E. Stevens, K. F. Freed, F. Arendt, and R. L. Graham, J. Chem. Phys. 0021-9606 10.1063/1.467406 101, 4832 (1994); J. P. Finley and K. F. Freed, J. Chem. Phys. 0021-9606 10.1063/1.468919 102, 1306 (1995); J. E. Stevens, R. K. Chaudhuri, and K. F. Freed, J. Chem. Phys. 0021-9606 10.1063/1.472735 105, 8754 (1996); R. K. Chaudhuri and K. F. Freed, J. Chem. Phys. 0021-9606 10.1063/1.1600432 119, 5995 (2003); R. K. Chaudhuri and K. F. Freed, J. Chem. Phys. 0021-9606 10.1063/1.1906206 122, 204111 (2005).
23. J. F. Janak, Phys. Rev. B 18, 7165 (1978).
24. D. C. Langreth and M. J. Mehl, Phys. Rev. B 28, 1809 (1983).
25. J. P. Perdew and M. Levy, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett. 51.1884 51, 1884 (1983); L. J. Sham and M. Schlüter, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.51.1888 51, 1888 (1983).
26. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
27. A. J. Cohen, P. Mori-Sánchez, and W. Yang, Phys. Rev. B 0163-1829 10.1103/PhysRevB.77.115123 77, 115123 (2008); P. Mori-Sánchez, A. J. Cohen, and W. Yang, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.100.146401 100, 146401 (2008); P. Mori-Sánchez, A. J. Cohen, and W. Yang, Phys. Rev. Lett. 102, 066403 (2009).
28. J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/14/11/302 14, 2745 (2002).
29. M. R. Pederson and K. A. Jackson, Phys. Rev. B 0163-1829 10.1103/PhysRevB.41.7453 41, 7453 (1990); M. R. Pederson and K. A. Jackson, Phys. Rev. B 0163-1829 10.1103/PhysRevB.43.7312 43, 7312 (1991); K. A. Jackson and M. R. Pederson, Phys. Rev. B 0163-1829 10.1103/PhysRevB.42.3276 42, 3276 (1990); A. Briley, M. R. Pederson, K. A. Jackson, D. C. Patton, and D. V. Porezag Phys. Rev. B 0163-1829 10.1103/PhysRevB.58.1786 58, 1786 (1998); A. A. Quong, M. R. Pederson, and J. L. Feldman, Solid State Commun. 87, 535 (1993); D. V. Porezag, Ph.D. thesis, Technische Universitat, 1997, http://archiv.tu- chemnitz.de/pub/1997/0025.
30. D. V. Porezag and M. R. Pederson, Phys. Rev. B 0163-1829 10.1103/PhysRevB.54.7830 54, 7830 (1996).
31. O. F. Sankey and D. J. Niklewski, Phys. Rev. B 0163-1829 10.1103/PhysRevB.40.3979 40, 3979 (1989).
32. N. Troullier and J. L. Martins, Phys. Rev. B 0163-1829 10.1103/PhysRevB.43.1993 43, 1993 (1991).
33. See EPAPS Document No. E-JCPSA6-130-034908 for pseudopotential parameters, atomic coordinates of the geometries studies in this paper, and full details of the Hubbard parameters. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.
34. G. B. Bachelet, D. R. Hamann, and M. Schlüter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.26.4199 26, 4199 (1982).
35. P. C. W. Leung, T. J. Emge, M. A. Beno, H. H. Wang, J. M. Williams, V. Petricek, and P. Coppens, J. Am. Chem. Soc. 0002-7863 10.1021/ja00308a007 107, 6184 (1985).
36. K. Bender, I. Hennig, D. Schweitzer, K. Dietz, H. Endres, and H. J. Keller, Mol. Cryst. Liq. Cryst. 108, 359 (1984). 1542-1406
37. T. J. Emge, P. C. W. Leung, M. A. Beno, H. H. Wang, J. M. Williams, M. -H. Whangbo, and M. Evain, Mol. Cryst. Liq. Cryst. 138, 393 (1986). 1542-1406
38. A. Kobayashi, R. Kato, H. Kobayashi, S. Moriyama, Y. Nishio, K. Kajita, and W. Sasaki, Chem. Lett. 16, 459 (1987). 0366-7022
39. B. Salameh, A. Nothardt, E. Balthes, W. Schmidt, and D. Schweitzer, Phys. Rev. B 0163-1829 10.1103/PhysRevB.75.054509 75, 054509 (2007).
40. H. H. Wang, M. A. Beno, U. Geiser, M. A. Firestone, K. S. Webb, L. Nuez, G. W. Crabtree, K. D. Carlson, and J. M. Williams, Inorg. Chem. 0020-1669 10.1021/ic00210a001 24, 2465 (1985).
41. J. M. Williams, H. H. Wang, M. A. Beno, T. J. Emge, L. M. Sowa, P. T. Copps, F. Behroozi, L. N. Hall, K. D. Carlson, and G. W. Crabtree, Inorg. Chem. 0020-1669 10.1021/ic00192a001 23, 3839 (1984).
42. D. Madsen, M. Burghammer, S. Fiedler, and H. Muller, Acta Crystallogr., Sect. B: Struct. Sci. 0108-7681 10.1107/S0108768199003468 55, 601 (1999).
43. U. Geiser, J. A. Schlueter, H. H. Wang, A. M. Kini, J. M. Williams, P. P. Sche, H. I. Zakowicz, M. L. Van Zile, and J. D. Dudek, J. Am. Chem. Soc. 0002-7863 10.1021/ja962188l 118, 9996 (1996).
44. A. Ugawa, K. Yakushi, H. Kuroda, A. Kawamoto, and J. Tanaka, Chem. Lett. 15, 1875 (1986). 0366-7022
45. T. Mori, F. Sakai, G. Saito, and H. Inokuchi, Chem. Lett. 15, 1037 (1986). 0366-7022
46. U. Geiser, A. J. Schultz, H. H. Wang, D. M. Watkins, D. L. Stupka, and J. M. Williams, Physica C 0921-4534 10.1016/0921-4534(91)91586-S 174, 475 (1991).
47. A. J. Schultz, U. Geiser, H. H. Wang, and J. M. Williams, Physica C 0921-4534 10.1016/0921-4534(93)90199-Z 208, 277 (1993).
48. M. Rahal, D. Chasseau, J. Gaulthier, L. Ducasse, M. Kurmoo, and P. Day, Acta Crystallogr., Sect. B: Struct. Sci. 0108-7681 10.1107/S0108768195012122 53, 159 (1997).
49. A. J. Schultz, M. A. Beno, U. Geiser, H. H. Wang, A. M. Kini, and J. M. Williams, J. Solid State Chem. 0022-4596 10.1016/0022-4596(91)90201-R 94, 352 (1991).
50. U. Geiser, H. H. Wang, K. D. Carlson, J. M. Williams, H. A. Charlier, Jr., J. E. Heindl, G. A. Yaconi, B. J. Love, and M. W. Lathrop, Inorg. Chem. 0020-1669 10.1021/ic00012a005 30, 2586 (1991).
51. R. Li, V. Petricek, G. Yang, and P. Coppens, Chem. Mater. 0897-4756 10.1021/cm9706457 10, 1521 (1998).
52. K. F. Freed, Acc. Chem. Res. 0001-4842 10.1021/ar00088a004 16, 137 (1983).
53. R. L. Graham and K. F. Freed, J. Chem. Phys. 0021-9606 10.1063/1.462166 96, 1304 (1992).
54. As we are presenting DFT calculations it is also interesting to consider the self-interaction correction (SIC), which is absent in wave function methods. If the SIC per electron is constant then the SIC would cancel entirely when Um (v) is calculated from Eq.. Of course this is only approximately true, but nevertheless suggests that the SIC is less important for Um (v) than for F0.
55. N. Sato, G. Saito, and H. Inokuchi, Chem. Phys. 0301-0104 10.1016/0301-0104(83)85052-6 76, 79 (1983).
56. V. B. Ginodman, A. V. Gudenko, L. N. Zherikhina, V. N. Laukhin, E. B. Yagubskii, P. A. Kononovich, and I. F. Shegolev, Acta Polym. 39, 533 (1988). 0323-7648
57. T. J. Emge, P. C. W. Leung, M. A. Beno, A. J. Schultz, H. H. Wang, L. M. Sowa, and J. M. Williams, Phys. Rev. B 0163-1829 10.1103/PhysRevB.30.6780 30, 6780 (1984).
58. S. Ravy, J. P. Pouget, R. Moret, and C. Lenoir, Phys. Rev. B 0163-1829 10.1103/PhysRevB.37.5113 37, 5113 (1988).
59. B. J. Powell, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/18/ 46/L01 18, L575 (2006).
60. A. I. Larkin, JETP Lett. 2, 130 (1965). 0021-3640
61. Note that as the ET salts are quarter filled with holes (three quarters filled with electrons) m, not m, is the relevant quantity here.
62. B. J. Powell, J. Phys. IV 114, 363 (2004).
63. B. J. Powell and R. H. McKenzie, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.94.047004 94, 047004 (2005); B. J. Powell and R. H. McKenzie, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.98.027005 98, 027005 (2007); J. Y. Gan, Y. Chen, Z. B. Su, and F. C. Zhang, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.94.067005 94, 067005 (2005).
64. P. Sahebsara and D. Śńchal, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.97.257004 97, 257004 (2006); B. Kyung and A. -M. S. Tremblay, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.97.046402 97, 046402 (2006).
65. J. Liu, J. Schmalian, and N. Travedi, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.94.127003 94, 127003 (2005).
66. B. J. Powell and R. H. McKenzie, Phys. Rev. B 0163-1829 10.1103/PhysRevB.69.024519 69, 024519 (2004).
67. J. G. Analytis, A. Ardavan, S. J. Blundell, R. L. Owen, E. F. Garman, C. Jeynes, and B. J. Powell, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.96. 177002 96, 177002 (2006).
68. U. Geiser, A. J. Schultz, H. H. Wang, D. M. Watkins, D. L. Stupka, J. M. Williams, J. E. Schirber, D. L. Overmyer, D. Jung, J. J. Novoa, and M. -H. Whangbo, Physica C 0921-4534 10.1016/0921-4534(91)91586-S 174, 475 (1991).
69. H. H. Wang, K. D. Carlson, U. Geiser, A. M. Kini, A. J. Schultz, J. M. Williams, L. K. Montgomery, W. K. Kwok, U. Welp, K. G. Vandervoort, S. J. Boryschk, A. V. Strieby Crouch, J. M. Kommers, D. M. Watkins, J. E. Schirber, D. L. Overmyer, D. Jung, J. J. Novoa, and M. -H. Whangboo, Synth. Met. 0379-6779 10.1016/0379-6779(91)91996-N 42, 1983 (1991).
70. A. J. Schultz, H. H. Wang, J. M. Williams, and A. Filhol, J. Am. Chem. Soc. 0002-7863 10.1021/ja00284a071 108, 7853 (1986).