Ab initio electronic stopping power in materials

Abstract : The knowledge of the stopping power is essential for a variety of applications which depend on the transport of ions in matter: for instance, the use of proton or heavier ion beams in radiotherapy. Whereas experimental data are readily available for elemental solids, the data are much more scarce for compounds. In this thesis, we develop a fully ab initio scheme based on linear response time-dependent density functional theory to predict the impact parameter averaged quantity named the random electronic stopping power (RESP) of materials without any empirical fitting. Our developments have been done within the open-source ab initio code named ABINIT, where two approximations are now available: the Random Phase Approximation (RPA) and the Adiabatic Local Density Approximation (ALDA). First, we demonstrate the importance of describing the realistic ab initio electronic structure by comparing ab initio against models based on the free-electron gas. We show that the calculated RESP compares well with experimental data, when at full convergence, with the inclusion of the core states and of the exchange-correlation. Also, we evaluate the unexpectedly limited magnitude of the non-linear terms in the RESP by comparing with other approaches based on the time-propagation of time-dependent density-functional theory. In addition, we check the validity of a few empirical rules of thumbs that are commonly employed for the experimental interpretation or for the prediction with empirical codes.
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Abdullah Shukri. Ab initio electronic stopping power in materials. Physics [physics]. Ecole Polytechnique, 2015. English. ⟨tel-01269549⟩

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