Ab initio calculations of mean free paths and stopping powers

Details Ab initio calculations of mean free paths and stopping powers Ab initio calculations of mean free paths and stopping powers

2006-05-05

arxiv.org/abs/cond-mat/0605135v1

Physics

Condensed Matter

Materials Science

17 p., 8 fig

Scientific paper

10.1103/PhysRevB.74.165111

A method is presented for first-principles calculations of inelastic mean free paths and stopping powers in condensed matter over a broad energy range. The method is based on {\it ab initio} calculations of the dielectric function in the long wavelength limit using a real-space Green's function formalism, together with extensions to finite momentum transfer. From these results we obtain the loss function and related quantities such as optical-oscillator strengths and mean excitation energies. From a many-pole representation of the dielectric function we then obtain the electron self-energy and inelastic mean free paths (IMFP). Finally using our calculated dielectric function and the optical-data model of Fern\'andez-Varea {\it et al}., we obtain collision stopping powers (CSP) and penetration ranges. The results are consistent with semi-empirical approaches and with experiment.

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