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

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

Research output: Contribution to journalArticleScientificpeer-review

54 Citations (Scopus)
141 Downloads (Pure)

Abstract

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.
Original languageEnglish
Article number035120
Pages (from-to)1-5
Number of pages5
JournalPhysical Review B
Volume89
Issue number3
DOIs
Publication statusPublished - 14 Jan 2014
MoE publication typeA1 Journal article-refereed

Keywords

  • Ehrenfest dynamics
  • graphene
  • ion stopping

Fingerprint

Dive into the research topics of 'Electronic stopping power from first-principles calculations with account for core electron excitations and projectile ionization'. Together they form a unique fingerprint.

Cite this