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Electronic stopping power in a narrow band gap semiconductor from first principles

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Ullah, R 
Corsetti, F 
Sánchez-Portal, D 


© 2015 American Physical Society. The direction and impact parameter dependence of electronic stopping power, along with its velocity threshold behavior, is investigated in a prototypical small-band-gap semiconductor. We calculate the electronic stopping power of H in Ge, a semiconductor with relatively low packing density, using time-evolving time-dependent density-functional theory. The calculations are carried out in channeling conditions with different impact parameters and in different crystal directions for projectile velocities ranging from 0.05 to 0.6 atomic units. The satisfactory comparison with available experiments supports the results and conclusions beyond experimental reach. The calculated electronic stopping power is found to differ in different crystal directions; however, strong impact parameter dependence is observed only in one of these directions. The distinct velocity threshold observed in experiments is well reproduced, and its nontrivial relation with the band gap follows a perturbation theory argument surprisingly well. This simple model is also successful in explaining why different density functionals give the same threshold even with substantially different band gaps.



cond-mat.mtrl-sci, cond-mat.mtrl-sci

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Physical Review B - Condensed Matter and Materials Physics

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We are thankful to M. A. Zeb, A. Arnau, J. I. Juaristi, J. M. Pitarke, P. Bauer, D. Roth, and A. Correa for useful discussions. The financial support from MINECO-Spain through Plan Nacional Grant No. FIS2012-37549-C05-01, FPI Ph.D. Fellowship Grant No. BES-2013-063728, and Grant No. MAT2013-46593-C6-2-P along with the EU Grant “ElectronStopping” in the Marie Curie CIG Program is duly acknowledged. SGIker (UPV/EHU, MICINN, GV/EJ, ERDF and ESF) support is gratefully acknowledged..