Abstract
A Peierls-extended Hubbard model is used to study the possible high-spin ground state of a quasi-one-dimensional alternant pi -conjugated hydrocarbon with unequal numbers of atoms on two sublattices, which has been predicted to be a good candidate for organic ferromagnets. Considering the strong electron-phonon (e-ph) coupling and electron-electron (e-e) interaction, allowing for full lattice relaxation, the system is optimized by a set of self-consistent iterative equations. The results of the calculation indicate that the system can show a high-spin ground state owing to the topological structure and the on-site e-e interaction. The intersite e-e interaction will cause a charge density distribution and consequently weaken the stability of the high-spin ground state. It is also found that the dimerization amplitude of the system will always decrease with increasing intersite e-e interaction for different e-ph coupling.
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