| Issue |
J. Phys. France
Volume 39, Number 6, juin 1978
|
|
|---|---|---|
| Page(s) | 711 - 717 | |
| DOI | https://doi.org/10.1051/jphys:01978003906071100 | |
J. Phys. France 39, 711-717 (1978)
DOI: 10.1051/jphys:01978003906071100
Racah Institute of Physics, Hebrew University, Jerusalem, Israel
7115M - Density functional theory, local density approximation, gradient and other corrections.
Key words
band structure -- electronic density of states -- Fermi surface -- LCAO calculations -- one dimensional conductivity -- organic compounds
DOI: 10.1051/jphys:01978003906071100
Band structure of TTF-TCNQ
S. Shitzkovsky, M. Weger et H. GutfreundRacah Institute of Physics, Hebrew University, Jerusalem, Israel
Abstract
The band structure, the shape of the Fermi surface, and the electronic density of states of TTF-TCNQ are calculated by the LCAO method, for various reasonable values of the effective transfer integrals, for a case in which the intra-chain scattering can be neglected. The integral in the [111] direction is shown to have a drastic effect.
Résumé
La structure de bande, la forme de la surface de Fermi et la densité des états électroniques de TTF-TCNQ sont calculées par la méthode LCAO pour différentes valeurs acceptables des intégrales de transfert effectives. La diffusion dans les chaînes est négligée. On montre que l'intégrale dans la direction [111] a un effet important.
7115M - Density functional theory, local density approximation, gradient and other corrections.
Key words
band structure -- electronic density of states -- Fermi surface -- LCAO calculations -- one dimensional conductivity -- organic compounds