The three-band $p\text{−}d$ model of strongly correlated electrons interacting with optical phonons via diagonal and off-diagonal electron-phonon interactions is considered within the cluster perturbation theory. In the beginning, the exact diagonalization of the Hamiltonian of a ${\mathrm{CuO}}_4$ cluster results in the construction of local polaronic eigenstates $\left|p\right.〉$ with hole numbers $n_h=0,1,2$ per unit cell. The intercluster hoppings and interactions are exactly written in terms of Hubbard operators $X_f^{pq}=\left|p\right.〉\left.〈q\right|$ determined via the multielectron polaronic eigenstates $\left|p\right.〉$ at site $\mathbf{f}$. The Fermi-type single-electron quasiparticle dispersion and spectral weight are calculated for the undoped antiferromagnetic parent insulator like ${\mathrm{La}}_2{\mathrm{CuO}}_4$. The quasiparticle dispersion of Hubbard polarons is determined by a hybridization of the Hubbard fermion subbands with local Franck-Condon resonances so the main polaronic effect of the quasiparticle band structure is a splitting of the Hubbard bands on the number of Hubbard polaron subbands. Increasing of the EPI constant results in an increase of splitting, decrease of the subband width, transfer of the spectral weight to high-energy multiphonon excitations, and subsequent localization of the charge carriers. Herewith, the effect of such renormalization for the conduction band and the valence one differs depending on the ratio of the diagonal and off-diagonal EPI. In the framework of the GTB method, the Franck-Condon broadening of the spectral function of polaronic excitations is also reproduced for strongly correlated systems with strong electron-phonon interaction.

• Received 24 June 2015
• Revised 12 September 2015

DOI:https://doi.org/10.1103/PhysRevB.92.155143