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

Loading...
Thumbnail Image
Journal Title
Journal ISSN
Volume Title
School of Science | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2014
Major/Subject
Mcode
Degree programme
Language
en
Pages
035120/1-5
Series
Physical Review B, Volume 89, Issue 3
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.
Description
Keywords
ion stopping, Ehrenfest dynamics, graphene
Other note
Citation
Ojanperä, Ari & Krasheninnikov, Arkady V. & Puska, Martti J. 2014. Electronic stopping power from first-principles calculations with account for core electron excitations and projectile ionization. Physical Review B. Volume 89, Issue 3. 035120/1-5. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.89.035120.