Accurate atomistic first-principles calculations of electronic stopping

Schleife, André; Kanai, Yosuke; Correa, Alfredo A.

doi:10.1103/PhysRevB.91.014306

Title: Accurate atomistic first-principles calculations of electronic stopping

Journal Article · Tue Jan 20 00:00:00 EST 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.91.014306· OSTI ID:1251074

Schleife, André ^[1]; Kanai, Yosuke ^[2]; Correa, Alfredo A. ^[1]

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

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.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1251074

Alternate ID(s):: OSTI ID: 1181118

Report Number(s):: LLNL-JRNL-666354

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 91, Issue 1; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 105 works

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