Spectral broadening due to long-range Coulomb interactions in the molecular metal TTF-TCNQ

被引：40

作者：

Cano-Cortes, L. ^{[1
]}

Dolfen, A.

Merino, J.

Behler, J.

Delley, B.

Reuter, K.

Koch, E.

机构：

[1] Univ Autonoma Madrid, Dept Fis Teor Mat Condensada, E-28049 Madrid, Spain

[2] Forschungszentrum Julich, Inst Festkorperforsch, D-52425 Julich, Germany

[3] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany

[4] Paul Scherrer Inst, CH-5232 Villigen, Switzerland

来源：

EUROPEAN PHYSICAL JOURNAL B | 2007年 / 56卷 / 03期

关键词：

D O I：

10.1140/epjb/e2007-00110-y

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

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.

引用

页码：173 / 176

页数：4

共 34 条

[1] Temperature dependence of spectral functions for the one-dimensional Hubbard model: Comparison with experiments [J].

Abendschein, A ;

Assaad, FF .

PHYSICAL REVIEW B, 2006, 73 (16)

[2] Dipole interactions and electrical polarity in nanosystems: The Clausius-Mossotti and related models [J].

Allen, PB .

JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (06) :2951-2962

[3] Dissociation of O2 at Al(111):: The role of spin selection rules -: art. no. 036104 [J].

Behler, J ;

Delley, B ;

Lorenz, S ;

Reuter, K ;

Scheffler, M .

PHYSICAL REVIEW LETTERS, 2005, 94 (03)

[4] Nonadiabatic potential-energy surfaces by constrained density-functional theory [J].

Behler, Joerg ;

Delley, Bernard ;

Reuter, Karsten ;

Scheffler, Matthias .

PHYSICAL REVIEW B, 2007, 75 (11)

[5] Spectral function of the one-dimensional Hubbard model away from half filling [J].

Benthien, H ;

Gebhard, F ;

Jeckelmann, E .

PHYSICAL REVIEW LETTERS, 2004, 92 (25) :256401-1

[6] Anomalous temperature dependence of the single-particle spectrum in the organic conductor TTF-TCNQ [J].

Bulut, N. ;

Matsueda, H. ;

Tohyama, T. ;

Maekawa, S. .

PHYSICAL REVIEW B, 2006, 74 (11)

[7] Spectroscopic signatures of spin-charge separation in the quasi-one-dimensional organic conductor TTF-TCNQ -: art. no. 096402 [J].

Claessen, R ;

Sing, M ;

Schwingenschlögl, U ;

Blaha, P ;

Dressel, M ;

Jacobsen, CS .

PHYSICAL REVIEW LETTERS, 2002, 88 (09) :964021-964024

[8] SUPERCONDUCTING FLUCTUATIONS AND PEIERLS INSTABILITY IN AN ORGANIC SOLID [J].

COLEMAN, LB ;

COHEN, MJ ;

SANDMAN, DJ ;

YAMAGISH.FG ;

GARITO, AF ;

HEEGER, AJ .

SOLID STATE COMMUNICATIONS, 1973, 12 (11) :1125-1132

[9] GROUND-STATES OF CONSTRAINED SYSTEMS - APPLICATION TO CERIUM IMPURITIES [J].

DEDERICHS, PH ;

BLUGEL, S ;

ZELLER, R ;

AKAI, H .

PHYSICAL REVIEW LETTERS, 1984, 53 (26) :2512-2515

[10] AN ALL-ELECTRON NUMERICAL-METHOD FOR SOLVING THE LOCAL DENSITY FUNCTIONAL FOR POLYATOMIC-MOLECULES [J].

DELLEY, B .

JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (01) :508-517

← 1 2 3 4 →