title: Phonon lifetimes from first-principles self-consistent lattice dynamics.
abstract: Phonon lifetime calculations from first principles usually rely on time-consuming molecular dynamics calculations, or density functional perturbation theory where the zero-temperature crystal structure is assumed to be dynamically stable. Here is presented a new and effective method for calculating phonon lifetimes from first principles. This method is not limited to crystallographic phases stable at 0 K and provides a scheme more effective than most corresponding molecular dynamics calculations. The method is based on the recently developed self-consistent ab initio lattice dynamical method and is here tested by calculating the bcc phase phonon lifetimes of Li, Na, Ti and Zr as representative examples.
authors: Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Box 516, SE-751210 Uppsala, Sweden.
authors: Petros
authors: P
authors: Souvatzis