Accurate atomistic first-principles calculations of electronic stopping
Abstract
In this paper, we show that atomistic first-principles calculations based on real-time propagation within time-dependent density functional theory are capable of accurately describing electronic stopping of light projectile atoms in metal hosts over a wide range of projectile velocities. In particular, we employ a plane-wave pseudopotential scheme to solve time-dependent Kohn-Sham equations for representative systems of H and He projectiles in crystalline aluminum. This approach to simulate nonadiabatic electron-ion interaction provides an accurate framework that allows for quantitative comparison with experiment without introducing ad hoc parameters such as effective charges, or assumptions about the dielectric function. Finally, our work clearly shows that this atomistic first-principles description of electronic stopping is able to disentangle contributions due to tightly bound semicore electrons and geometric aspects of the stopping geometry (channeling versus off-channeling) in a wide range of projectile velocities.
- Authors:
-
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Quantum Simulations Group
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Quantum Simulations Group; Univ. of North Carolina, Chapel Hill, NC (United States). Dept. of Chemistry
- Publication Date:
- Research Org.:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1251074
- Alternate Identifier(s):
- OSTI ID: 1181118
- Report Number(s):
- LLNL-JRNL-666354
Journal ID: ISSN 1098-0121
- Grant/Contract Number:
- AC52-07NA27344
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Volume: 91; Journal Issue: 1; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Schleife, André, Kanai, Yosuke, and Correa, Alfredo A. Accurate atomistic first-principles calculations of electronic stopping. United States: N. p., 2015.
Web. doi:10.1103/PhysRevB.91.014306.
Schleife, André, Kanai, Yosuke, & Correa, Alfredo A. Accurate atomistic first-principles calculations of electronic stopping. United States. https://doi.org/10.1103/PhysRevB.91.014306
Schleife, André, Kanai, Yosuke, and Correa, Alfredo A. Tue .
"Accurate atomistic first-principles calculations of electronic stopping". United States. https://doi.org/10.1103/PhysRevB.91.014306. https://www.osti.gov/servlets/purl/1251074.
@article{osti_1251074,
title = {Accurate atomistic first-principles calculations of electronic stopping},
author = {Schleife, André and Kanai, Yosuke and Correa, Alfredo A.},
abstractNote = {In this paper, we show that atomistic first-principles calculations based on real-time propagation within time-dependent density functional theory are capable of accurately describing electronic stopping of light projectile atoms in metal hosts over a wide range of projectile velocities. In particular, we employ a plane-wave pseudopotential scheme to solve time-dependent Kohn-Sham equations for representative systems of H and He projectiles in crystalline aluminum. This approach to simulate nonadiabatic electron-ion interaction provides an accurate framework that allows for quantitative comparison with experiment without introducing ad hoc parameters such as effective charges, or assumptions about the dielectric function. Finally, our work clearly shows that this atomistic first-principles description of electronic stopping is able to disentangle contributions due to tightly bound semicore electrons and geometric aspects of the stopping geometry (channeling versus off-channeling) in a wide range of projectile velocities.},
doi = {10.1103/PhysRevB.91.014306},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 1,
volume = 91,
place = {United States},
year = {Tue Jan 20 00:00:00 EST 2015},
month = {Tue Jan 20 00:00:00 EST 2015}
}
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