Abstract
We have studied the behavior of the first electronic-like excitation in a three-site Peierls–Hubbard Hamiltonian as a function of the electron-lattice coupling. This excitation corresponds to a pure electronic excitation in the absence of electron-lattice coupling. For values of electronic and phononic parameters typical of copper-oxide superconductors, this excitation is far above the first phononic excitation energies. As the electron-lattice coupling increases this first electronic-like excitation shows a decrease in energy with respect to the ground state. In contrast to the first excited state of this model, which corresponds to a polaronic excitation, the energy of this excitation does not converge to zero for strong coupling values. Based on this behavior and the projection of the corresponding state into a basis with defined charge occupation numbers, we have interpreted this result as evidence of partial charge localization within the three-site cluster. Unlike a ferroelectric state, in this model we do not observe complete charge localization even when the lattice distortion, associated with the polaronic excitation, becomes static.
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García Saravia Ortíz de Montellano, A., Mustre de León, J. Characterization of an Electronic Excitation on a Peierls–Hubbard Hamiltonian for a Small Cluster. J Supercond Nov Magn 27, 991–994 (2014). https://doi.org/10.1007/s10948-013-2424-9
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DOI: https://doi.org/10.1007/s10948-013-2424-9