Correlated electron-ion dynamics: the excitation of atomic motion by energetic electrons

A.P. Horsfield, D.R. Bowler, A.J. Fisher, Tchavdar Todorov, C.G. Sanchez

Research output: Contribution to journalArticlepeer-review

46 Citations (Scopus)

Abstract

Correlated electron-ion dynamics (CEID) is an extension of molecular dynamics that allows us to introduce in a correct manner the exchange of energy between electrons and ions. The formalism is based on a systematic approximation: small amplitude moment expansion. This formalism is extended here to include the explicit quantum spread of the ions and a generalization of the Hartree-Fock approximation for incoherent sums of Slater determinants. We demonstrate that the resultant dynamical equations reproduce analytically the selection rules for inelastic electron-phonon scattering from perturbation theory, which control the mutually driven excitations of the two interacting subsystems. We then use CEID to make direct numerical simulations of inelastic current-voltage spectroscopy in atomic wires, and to exhibit the crossover from ionic cooling to heating as a function of the relative degree of excitation of the electronic and ionic subsystems.
Original languageEnglish
Pages (from-to)4793-4812
Number of pages20
JournalJournal of Physics: Condensed Matter
Volume17
Issue number30
DOIs
Publication statusPublished - 03 Jul 2005

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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