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

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

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.Peer reviewe

Topics: 114 Physical sciences, 221 Nanotechnology, 214 Mechanical engineering, 218 Environmental engineering, Ehrenfest dynamics, graphene, ion stopping, 114 Physical sciences, 221 Nanotechnology, 214 Mechanical engineering, 218 Environmental engineering
Publisher: 'American Physical Society (APS)'
Year: 2014
DOI identifier: 10.1103/PhysRevB.89.035120
OAI identifier: oai:aaltodoc.aalto.fi:123456789/30819
Provided by: Aaltodoc
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