Abstract.
We employ density-functional theory to calculate realistic parameters for an extended Hubbard model of the molecular metal TTF-TCNQ. Considering both intra- and intermolecular screening in the crystal, we confirm the importance of the suspected longer-range Coulomb interactions along the molecular stacks, as well as inter-stack coupling. Contrary to past belief, these terms do not lead to the formation of a Wigner lattice, but simply broaden the spectral function.
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J. Ferraris et al., J. Am. Chem. Soc. 95, 948 (1973); L.B. Coleman et al., Solid State Commun. 12, 1125 (1973)
S. Kagoshima et al., J. Phys. Soc. Jpn 39, 1143 (1975)
J.B. Torrance, Y. Tomkiewicz, B.D. Silverman, Phys. Rev. B 15, 4738 (1977)
F. Zwick et al., Phys. Rev. Lett. 81, 2974 (1998)
T. Ito et al., Phys. Rev. Lett. 95, 246402 (2005)
R. Claessen et al., Phys. Rev. Lett. 88 096402 (2002); M. Sing et al., Phys. Rev. B 68, 125111 (2003); H. Benthien, F. Gebhard, E. Jeckelmann, Phys. Rev. Lett. 92, 256401 (2004)
J. Hubbard, Phys. Rev. B 17, 494 (1978)
S. Mazumdar, A.N. Bloch, Phys. Rev. Lett. 50, 207 (1983)
J. Fraxedas et al., Phys. Rev. B 68, 195115 (2003)
A. Abendschein, F.F. Assaad, Phys. Rev. B 73, 165119 (2006)
N. Buluth, H. Matsueda, T. Tohyama, S. Maekawa, Phys. Rev. B 74, 113106 (2006)
M.R. Pederson, K.A. Jackson, Phys. Rev. B 41, 7453 (1990); K. Jackson, M.R. Pederson, Phys. Rev. B 42, 3276 (1990); A.A. Quong, M.R. Pederson, J.L. Feldman, Solid State Commun. 87, 535 (1993); D. Porezag, M.R. Pederson, Phys. Rev. A 60, 2840 (1999)
J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
H. Johansen, Int. J. Quantum Chem. 9, 459 (1975)
P.H. Dederichs, S. Blügel, R. Zeller, H. Akai, Phys. Rev. Lett. 53, 2512 (1984); J. Behler, B. Delley, S. Lorenz, K. Reuter, M. Scheffler, Phys. Rev. Lett. 94, 036104 (2005); J. Behler, B. Delley, K. Reuter, M. Scheffler, Phys. Rev. B 75, 115409 (2007)
M.R. Pederson, A.A. Quong, Phys. Rev. B 46, 13584 (1992)
G. Mazur, P. Petelenz, Chem. Phys. Lett. 324, 161 (2000); H. Reis, M.G. Papadopoulos, P. Calaminici, K. Jug, A.M. Köster, Chem. Phys. 261, 359 (2000)
DMol3 — academic version, B. Delley, J. Chem. Phys. 92, 508 (1990); B. Delley, J. Chem. Phys. 113, 7756 (2000); B. Delley et al. Phys. Rev. B 27, 2132 (1983); employed basis set: 10 bohr real space cutoff for the localized atomic basis functions, extended basis set
T. Kistenmacher, T.E. Philips, C.O. Cowan, Acta Cryst. B 30, 763 (1974)
P.B. Allen, J. Chem. Phys. 120, 2951 (2004)
P. Horsch, M. Sofin, M. Mayr, M. Jansen, Phys. Rev. Lett. 94, 076403 (2005)
H.Q. Lin, D.K. Campbell, R.T. Clay, Chin. Jour. Phys. 38, 1 (2000)
A. Erdélyi, W. Magnus, F. Oberhettinger, F.G. Tricomi, Higher Transcendental Functions (McGraw Hill, 1953), Vol. 1
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Cano-Cortés, L., Dolfen, A., Merino, J. et al. Spectral broadening due to long-range Coulomb interactions in the molecular metal TTF-TCNQ. Eur. Phys. J. B 56, 173–176 (2007). https://doi.org/10.1140/epjb/e2007-00110-y
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DOI: https://doi.org/10.1140/epjb/e2007-00110-y