SCF calculation of the effective parameters for the hubbard model of TCNQ charge-transfer salts
- 1 November 1973
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 26 (5) , 1177-1184
- https://doi.org/10.1080/00268977300102391
Abstract
The hopping and Coulomb repulsion integrals of the Hubbard model, as applied to the NMP-TCNQ charge-transfer crystal, are found by an INDO calculation of the neutral and charged monomer and dimer of TCNQ. The ratio of these integrals is in satisfactory agreement with experiment, although the calculated integrals themselves are very different from the effective ones for electronic transport, due to renormalization, caused largely by counter-ion polarizability.Keywords
This publication has 19 references indexed in Scilit:
- Metal-insulator transition in an organic solid: Experimental realization of the one-dimensional Hubbard modelSolid State Communications, 1971
- Theory of Charge Transfer in Aromatic Donor–Acceptor CrystalsThe Journal of Chemical Physics, 1970
- Derivation and Analysis of the Pariser–Parr–Pople ModelThe Journal of Chemical Physics, 1968
- Single-Particle Excitations in Narrow Energy BandsPhysical Review B, 1967
- The crystal structure of N-methylphenazinium tetracyanoquinodimethanideActa Crystallographica, 1966
- Spin Excitations in Ionic Molecular CrystalsAnnual Review of Physical Chemistry, 1966
- Electron correlations in narrow energy bandsProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1963
- 7,7,8,8-TETRACYANOQUINODIMETHANE AND ITS ELECTRICALLY CONDUCTING ANION-RADICAL DERIVATIVESJournal of the American Chemical Society, 1960
- Electron interaction in unsaturated hydrocarbonsTransactions of the Faraday Society, 1953
- The Basis of the Electron Theory of Metals, with Special Reference to the Transition MetalsProceedings of the Physical Society. Section A, 1949