cea-02454608
https://cea.hal.science/cea-02454608
doi:10.1103/PhysRevB.101.035136
[CEA] CEA - Commissariat à l'énergie atomique
[DSV] Direction de la recherche fondamentale - sciences du vivant
[DEN] Direction des énergies
[CEA-UPSAY] CEA - Université Paris-Saclay
[UNIV-PARIS-SACLAY] Université Paris-Saclay
[CEA-DRF] Direction de Recherche Fondamentale
[DEN-SACLAY] DES Saclay
[UNIVERSITE-PARIS-SACLAY] Université Paris-Saclay
[GS-ENGINEERING] Graduate School Sciences de l'Ingénierie et des Systèmes
[GS-PHYSIQUE] Graduate School Physique
[MAP-CEA] MAP-contributeur
Quantitative electronic stopping power from localized basis set
Maliyov, Ivan
Crocombette, Jean-Paul
Bruneval, Fabien
[PHYS.PHYS.PHYS-COMP-PH] Physics [physics]/Physics [physics]/Computational Physics [physics.comp-ph]
[PHYS.COND.CM-MS] Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]
ART
The electronic stopping power of a swift ion in matter can be obtained from ab initio calculations within time-dependent density functional theory. Most implementations rely today on a plane-wave plus pseudopotential approach, but at the expense of very cumbersome calculations. We show here that localized orbitals, especially with Gaussian-type orbitals, are a valuable alternative. These calculations can yield electronic stopping powers in quantitative agreement with the plane-wave results while maintaining a computational burden that is relatively low. These positive results are possible only when using Gaussian basis sets that were specially designed for the stopping power calculations. With this tool, we investigate the discrepancy between ab initio calculations and experiment at large velocity, the effect of the exchange-correlation functional, and the role of core excitations in the total stopping power. We rule out the widespread centroid path approximation as soon as the core electrons are involved in the process.
2020
en
Physical Review B: Condensed Matter and Materials Physics (1998-2015)
American Physical Society