Stopping power beyond the adiabatic approximation

Abstract Energetic ions traveling in solids deposit energy in a variety of ways, being nuclear and electronic stopping the two avenues in which dissipation is usually treated. This separation between electrons and ions relies on the adiabatic approximation in which ions interact via forces derived f...

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Autores principales:	M. Caro, A. A. Correa, E. Artacho, A. Caro
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/9162929550df4015a8aa00397f3d770c
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spelling	oai:doaj.org-article:9162929550df4015a8aa00397f3d770c2021-12-02T16:08:12ZStopping power beyond the adiabatic approximation10.1038/s41598-017-02780-32045-2322https://doaj.org/article/9162929550df4015a8aa00397f3d770c2017-06-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-02780-3https://doaj.org/toc/2045-2322Abstract Energetic ions traveling in solids deposit energy in a variety of ways, being nuclear and electronic stopping the two avenues in which dissipation is usually treated. This separation between electrons and ions relies on the adiabatic approximation in which ions interact via forces derived from the instantaneous electronic ground state. In a more detailed view, in which non-adiabatic effects are explicitly considered, electronic excitations alter the atomic bonding, which translates into changes in the interatomic forces. In this work, we use time dependent density functional theory and forces derived from the equations of Ehrenfest dynamics that depend instantaneously on the time-dependent electronic density. With them we analyze how the inter-ionic forces are affected by electronic excitations in a model of a Ni projectile interacting with a Ni target, a metallic system with strong electronic stopping and shallow core level states. We find that the electronic excitations induce substantial modifications to the inter-ionic forces, which translate into nuclear stopping power well above the adiabatic prediction. In particular, we observe that most of the alteration of the adiabatic potential in early times comes from the ionization of the core levels of the target ions, not readily screened by the valence electrons.M. CaroA. A. CorreaE. ArtachoA. CaroNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-10 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q M. Caro A. A. Correa E. Artacho A. Caro Stopping power beyond the adiabatic approximation
description	Abstract Energetic ions traveling in solids deposit energy in a variety of ways, being nuclear and electronic stopping the two avenues in which dissipation is usually treated. This separation between electrons and ions relies on the adiabatic approximation in which ions interact via forces derived from the instantaneous electronic ground state. In a more detailed view, in which non-adiabatic effects are explicitly considered, electronic excitations alter the atomic bonding, which translates into changes in the interatomic forces. In this work, we use time dependent density functional theory and forces derived from the equations of Ehrenfest dynamics that depend instantaneously on the time-dependent electronic density. With them we analyze how the inter-ionic forces are affected by electronic excitations in a model of a Ni projectile interacting with a Ni target, a metallic system with strong electronic stopping and shallow core level states. We find that the electronic excitations induce substantial modifications to the inter-ionic forces, which translate into nuclear stopping power well above the adiabatic prediction. In particular, we observe that most of the alteration of the adiabatic potential in early times comes from the ionization of the core levels of the target ions, not readily screened by the valence electrons.
format	article
author	M. Caro A. A. Correa E. Artacho A. Caro
author_facet	M. Caro A. A. Correa E. Artacho A. Caro
author_sort	M. Caro
title	Stopping power beyond the adiabatic approximation
title_short	Stopping power beyond the adiabatic approximation
title_full	Stopping power beyond the adiabatic approximation
title_fullStr	Stopping power beyond the adiabatic approximation
title_full_unstemmed	Stopping power beyond the adiabatic approximation
title_sort	stopping power beyond the adiabatic approximation
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/9162929550df4015a8aa00397f3d770c
work_keys_str_mv	AT mcaro stoppingpowerbeyondtheadiabaticapproximation AT aacorrea stoppingpowerbeyondtheadiabaticapproximation AT eartacho stoppingpowerbeyondtheadiabaticapproximation AT acaro stoppingpowerbeyondtheadiabaticapproximation
_version_	1718384610625191936

Stopping power beyond the adiabatic approximation

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