The large polaron first-order phase transition from the mobile to the self-trapped phase is determined from a variational principal. The transition is a spontaneous transition to a coherent state breaking the translational invariance of the polaron Hamiltonian.
In recent literature it was frequently claimed that free polarons should undergo a (formal) phase transition from a mobile to a localized state, if the electron-phonon coupling constant \ensuremath{\alpha} exceeds some critical value ${\ensuremath{\alpha}}_{c}$. For \ensuremath{\alpha}=${\ensuremath{\alpha}}_{c}$, the formal free energy should be nonanalytic in \ensuremath{\alpha}. In this paper we prove that for optical polarons no such transition exists for finite temperatures. To do so, we use functional-integration techniques and discuss perturbation theory in \ensuremath{\alpha} to infinite order.
The polaron formation is investigated in the intermediate regime of the Holstein model by using an exact diagonalization technique for the one-dimensional infinite lattice. The numerical results for the electron and phonon propagators are compared with the nonadiabatic weak- and strong-coupling perturbation theories, as well as with the harmonic adiabatic approximation. A qualitative explanation of the crossover regime between the self-trapped and free-particle-like behaviors, not well-understood previously, is proposed. It is shown that a fine balance of nonadiabatic and adiabatic contributions determines the motion of small polarons, making them light. A comprehensive analysis of spatially and temporally resolved low-frequency lattice correlations that characterize the translationally invariant polaron states is derived. Various behaviors of the polaronic deformation field, ranging from classical adiabatic for strong couplings to quantum nonadiabatic for weak couplings, are discussed.