Adequacy of damped dynamics to represent the electron-phonon interaction in solids

A. Caro, A. A. Correa, A. Tamm, G. D. Samolyuk, G. M. Stocks

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

Abstract

Time-dependent density functional theory and Ehrenfest dynamics are used to calculate the electronic excitations produced by a moving Ni ion in a Ni crystal in the case of energetic MeV range (electronic stopping power regime), as well as thermal energy meV range (electron-phonon interaction regime). Results at high energy compare well to experimental databases of stopping power, and at low energy the electron-phonon interaction strength determined in this way is very similar to the linear response calculation and experimental measurements. This approach to electron-phonon interaction as an electronic stopping process provides the basis for a unified framework to perform classical molecular dynamics of ion-solid interaction with ab initio type nonadiabatic terms in a wide range of energies.

Original languageEnglish
Article number144309
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume92
Issue number14
DOIs
StatePublished - Oct 16 2015

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