Calculating electronic stopping power in materials from first principles

Correa, Alfredo A.

doi:10.1016/j.commatsci.2018.03.064

Title: Calculating electronic stopping power in materials from first principles

Journal Article · Fri Apr 20 00:00:00 EDT 2018 · Computational Materials Science

DOI:https://doi.org/10.1016/j.commatsci.2018.03.064· OSTI ID:1497296

Correa, Alfredo A. ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Quantum Simulations Group

From the early models of electronic stopping power to the current first principles simulations, the techniques evolved to increase the range of validity and to reduce empiricism. Thanks to a combination of theoretical advances provided by Time Dependent Density Functional Theory and the development of numerical codes, it is currently possible to predict electronic stopping power for realistic materials by performing direct simulations of the electron excitation processes beyond linear response, and including electronic band structure effects. Electronic stopping power is an important quantity used to predict and understand the effects of particle radiation in matter. First principles calculations of electronic stopping power can be applied to any atomistic system, solids, liquids and alloys. This review aims here to help graduate level students and researchers immerse themselves into state-of-the-art techniques to computationally model and calculate electronic stopping power.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1497296

Report Number(s):: LLNL-JRNL-749257; 900294

Journal Information:: Computational Materials Science, Vol. 150; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 62 works

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Electronic stopping and proton dynamics in InP, GaP, and In0.5Ga0.5P from first principles Lee, Cheng-Wei; Schleife, André The European Physical Journal B, Vol. 91, Issue 10 https://doi.org/10.1140/epjb/e2018-90204-8	journal	October 2018
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