Electron-phonon interaction within classical molecular dynamics
2016 (English)In: PHYSICAL REVIEW B, ISSN 2469-9950, Vol. 94, no 2, 024305Article in journal (Refereed) PublishedText
We present a model for nonadiabatic classical molecular dynamics simulations that captures with high accuracy the wave-vector q dependence of the phonon lifetimes, in agreement with quantum mechanics calculations. It is based on a local view of the e-ph interaction where individual atom dynamics couples to electrons via a damping term that is obtained as the low-velocity limit of the stopping power of a moving ion in a host. The model is parameter free, as its components are derived from ab initio-type calculations, is readily extended to the case of alloys, and is adequate for large-scale molecular dynamics computer simulations. We also show how this model removes some oversimplifications of the traditional ionic damped dynamics commonly used to describe situations beyond the Born-Oppenheimer approximation.
Place, publisher, year, edition, pages
2016. Vol. 94, no 2, 024305
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:uu:diva-300453DOI: 10.1103/PhysRevB.94.024305ISI: 000379649300004OAI: oai:DiVA.org:uu-300453DiVA: diva2:951513