Accurate atomistic first-principles calculations of electronic stopping

A Schleife, Y Kanai, AA Correa - Physical Review B, 2015 - APS
We show that atomistic first-principles calculations based on real-time propagation within
time-dependent density functional theory are capable of accurately describing electronic …

Anomalous stopping and charge transfer in proton-irradiated graphene

A Kononov, A Schleife - Nano letters, 2021 - ACS Publications
We use first-principles calculations to uncover and explain a new type of anomalous low-
velocity stopping effect in proton-irradiated graphene. We attribute a shoulder feature that …

Examining real-time time-dependent density functional theory nonequilibrium simulations for the calculation of electronic stopping power

DC Yost, Y Yao, Y Kanai - Physical Review B, 2017 - APS
In ion irradiation processes, electronic stopping power describes the energy transfer rate
from the irradiating ion to the target material's electrons. Due to the scarcity and significant …

Use of Gaussian-Type Functions for Describing Fast Ion-Matter Irradiation with Time-Dependent Density Functional Theory

R Tandiana, KA Omar, E Luppi, F Cailliez… - Journal of Chemical …, 2023 - ACS Publications
The electronic stopping power is an observable property that quantifies the ability of swift
ions to penetrate matter to transfer energy to the electron cloud. The recent literature has …

First-principles study of the electronic stopping power of indium for protons and He ions

SM Li, F Mao, XD Zhao, BS Li, WQ Jin, WQ Zuo… - Physical Review B, 2021 - APS
The electronic stopping power of protons and He ions traveling along the channeling and off-
channeling trajectories in indium is reported based on time-dependent density functional …

Electronic stopping in molecular dynamics simulations of cascades in 3C–SiC

E Zarkadoula, G Samolyuk, Y Zhang… - Journal of Nuclear …, 2020 - Elsevier
We investigate the effect of the electronic stopping power on defect production due to ion
irradiation of cubic silicon carbide using molecular dynamics simulations. We simulate 20 …

Electronic stopping power in a narrow band gap semiconductor from first principles

R Ullah, F Corsetti, D Sánchez-Portal, E Artacho - Physical Review B, 2015 - APS
The direction and impact parameter dependence of electronic stopping power, along with its
velocity threshold behavior, is investigated in a prototypical small-band-gap semiconductor …

The contribution of inner electron excitation to the electronic stopping power of palladium for protons

WQ Jin, F Mao, SM Li, WQ Zuo, RD Chen… - Physical Chemistry …, 2023 - pubs.rsc.org
The electronic stopping power of palladium (Pd) for protons is investigated based on time-
dependent density functional theory combined with Ehrenfest molecular dynamics …

Contribution of -electron excitation to electronic stopping power of platinum for protons

SM Li, F Mao, XD Zhao, WQ Jin, WQ Zuo, BS Li… - Physical Review B, 2022 - APS
The electronic stopping power of protons traveling along the channeling and off-channeling
trajectories in platinum (Pt) is reported based on time-dependent density functional theory …

Stopping dynamics of ions passing through correlated honeycomb clusters

K Balzer, N Schlünzen, M Bonitz - Physical Review B, 2016 - APS
A combined nonequilibrium Green functions–Ehrenfest dynamics approach is developed
that allows for a time-dependent study of the energy loss of a charged particle penetrating a …