PNNL

Abstract

We present ab initio calculations of the temperature-dependent exchange of energy between a classical charged point-particle and the phonons of a crystalline material. The phonons, which are computed using density functional perturbation theory (DFPT) methods, interact with the mov- ing particle via the Coulomb interaction between the density induced in the material by phonon excitation and the charge of the classical particle. Energy relaxation rates are computed using time- dependent perturbation theory. The method, which is applicable wherever DFPT is, is illustrated with results for CsI, an important scintillator whose performance is affected by electron thermal- ization. We discuss the influence of the form assumed for quasiparticle dispersion on theoretical estimates of electron cooling rates.