Dynamics of polaron formation in Li2O2 from density functional perturbation theory

International audienceAdditional electrons injected into lithium peroxide become self-trapped to form polarons. While the nal stage of this self-trapping phenomenon has been examined extensively, the electron-phonon interactions that drive this process remain largely unaddressed in the rst principles literature. In order to understand the dynamical process of polaron formation in lithium peroxide, we examine the initial embryonic stage of this process through rst principles calculations of the electron-phonon interaction between the lithium peroxide lattice and an extra electron injected into the crystal. It is shown that the electron-phonon interaction is perceivably strong with such phonons whose vibration patterns map directly onto the lattice distortions that occur when a polaron is actually formed. These patterns indicate the elongation of the bond length of the O2 2 ions and contraction of the surrounding Li+ ions