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We consider the influence of a nearest-neighbor Coulomb interaction in an extended Hubbard model and introduce an interaction term which simulates atomic polarizabilities. The inclusion of atomic polarizabilities in the model has the effect of screening the on-site Coulomb interaction for charged excitations, unlike a neighbor Coulomb interaction which reduces energies of neutral local excitations, leaving the conductivity gap unchanged. This is supported by an exact diagonalization study on small, mainly one-dimensional, extended Mott-Hubbard systems. For large V , the system undergoes a phase transition from a spin-density wave (SDW) to a charge-density wave (CDW). It is shown that the SDW/CDW phase transition cannot be described correctly when using effective parameters, but that screening effects have to be included explicitly. Also other phases, one of which is ferroelectric, appear when atomic polarizabilities are included in the model Hamiltonian. We study C 60 in terms of the degenerate extended Hubbard model with screening effects.
Physical Review B – American Physical Society (APS)
Published: Jul 15, 1995
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