Electronic stopping power from first-principles calculations with account for core electron excitations and projectile ionization

A. Ojanperä, A.V. Krasheninnikov, M.J. Puska

Tutkimustuotos: LehtiartikkeliArticleScientificvertaisarvioitu

51 Sitaatiot (Scopus)
110 Lataukset (Pure)

Abstrakti

We use Ehrenfest dynamics and time-dependent density functional theory to calculate electronic stopping power Se of energetic ions in graphitic targets from first principles. By treating core electrons as valence electrons within the projected augmented wave framework, we demonstrate that this approach provides an accurate description of Se for a wide range of ions and ion energies, even when not only valence, but also core electron excitations are essential. Our impact-parameter-dependent approach capable of describing the stopping of both low- and high-energy ions is a significant step forward in Se calculations, as it makes it possible to monitor projectile charge state during impacts, estimate contributions of core and valence electron excitations to Se, and it gives a quantitative description of electronic stopping in the cross-over region for bulk solids and nanostructures from first principles.
AlkuperäiskieliEnglanti
Artikkeli035120
Sivut1-5
Sivumäärä5
JulkaisuPhysical Review B
Vuosikerta89
Numero3
DOI - pysyväislinkit
TilaJulkaistu - 14 tammikuuta 2014
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

Tutkimusalat

  • Ehrenfest dynamics
  • graphene
  • ion stopping

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