Accurate atomistic first-principles calculations of electronic stopping

Article

关键词: DENSITY-FUNCTIONAL THEORY;    DISPLACEMENT CASCADES;    SLOW IONS;    POWER;    SIMULATION;    SYSTEMS;    GAS;    SEMICONDUCTORS;    APPROXIMATION;    SCATTERING;   

DOI  :  10.1103/PhysRevB.91.014306

来源: SCIE

【 摘 要 】

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. 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.

【 授权许可】

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