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Structural Instability in Polyacene : A Projector Quantum Monte Carlo Study
We have studied polyacene within the Hubbard model to explore the effect of
electron correlations on the Peierls' instability in a system marginally away
from one-dimension. We employ the projector quantum Monte Carlo method to
obtain ground state estimates of the energy and various correlation functions.
We find strong similarities between polyacene and polyacetylene which can be
rationalized from the real-space valence-bond arguments of Mazumdar and Dixit.
Electron correlations tend to enhance the Peierls' instability in polyacene.
This enhancement appears to attain a maximum at and the maximum
shifts to larger values when the alternation parameter is increased. The system
shows no tendency to destroy the imposed bond-alternation pattern, as evidenced
by the bond-bond correlations. The cis- distortion is seen to be favoured over
the trans- distortion. The spin-spin correlations show that undistorted
polyacene is susceptible to a SDW distortion for large interaction strength.
The charge-charge correlations indicate the absence of a CDW distortion for the
parameters studied.Comment: 13 pages, 10 figures available on reques