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Dimerization of polyacetylene treated as a spin-Peierls distortion of the Heisenberg Hamiltonian

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Extracting a bond-length-dependent Heisenberg-like Hamiltonian from the potential-energy surfaces of the two lowest states of ethylene, it is possible to study the geometry of polyacetylene by minimization of the cohesive energy, using both variational-cluster and Rayleigh-Schrödinger perturbative expansions. The dimerization amplitude is satisfactorily reproduced. Optimizing the variational-cluster-expansion total energy with the equal-bond-length constraint, the barrier to reversal of alternation is obtained. The alternating-to-regular phase transition is treated from the Néel-state starting function and appears to be of second order.

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Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.46.15645

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Articles publicats en revistes (Física de la Matèria Condensada)

# metadata.dc.title[].value
Dimerization of polyacetylene treated as a spin-Peierls distortion of the Heisenberg Hamiltonian