Dynamical studies of periodic and disordered systems

Abstract

The time evolution of two classes of systems is studied with real time molecular dynamics simulations. The first consists of a coupled electron-lattice system. For a periodic system, we present results for the time evolution of a one-dimensional system consisting of an electron, described by a tight-binding Hamiltonian, and a harmonic lattice, coupled by a deformation-type potential. We solve numerically the nonlinear system of equations of motion for this model in order to study the effects of varying the electronic effective mass for several initial conditions and coupling strengths. A large effective mass favors localized polaron formation for initially localized electrons. For initially extended electronic states, increasing the effective mass of an electron initially close to the bottom of the band makes localization more difficult, while for an initially highly excited electronlocalized polaron formation is possible only when the electronic effective mass and the atomic masses of the lattice become of the same order.