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Off-diagonal interactions and spin-density waves in polymers
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DOI：10.1103/PhysRevB.58.9039.png)
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Abstract
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In order to clarify the effects of electron interactions on the competition between SDW (spin-density wave) and BOW (bond-order wave). the existing theories are improved in two aspects: (1) The electron interaction in polymers. which possess a broadband. is described by a screened Coulomb potential rather than the extended Hubbard model, which is a good approximation only for narrow-band systems. (2) A spin-dependent correlated-basis-function method is developed to calculate the correlation effect, which goes beyond the Hartree-Fock approximation, Our study shows that the off-diagonal interaction substantially influences the competition so that shortening of the interaction range greatly enhances the SDW: meanwhile the correlation effect promotes the BOW against the SDW. [S0163-1829(98)00537-2].
Keywords:
EXTENDED HUBBARD-MODEL
ELECTRON CORRELATION
MAGNETIC-PROPERTIES
FERROMAGNETISM
POLYACETYLENE
REPULSION
NITROXIDE
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