- Open Access
Sublattice-selective inversion of dual- and multiple-scattering survival in binary collision approximation simulations of : A comparative study with
Phys. Rev. B 114, 185403 – Published 1 September, 2026
DOI: https://doi.org/10.1103/yx82-j8nn
Abstract
The charge-state survival probability sets the absolute scale of quantitative low-energy ion scattering (LEIS), and a recent study [J. Brötzner et al., Phys. Rev. B 113, 075405 (2026)] has shown that this probability depends on whether the backscattered trajectory involves one, two, or several collisions—suggesting that quantitative analysis ought to discriminate by collision history. How far this regime hierarchy generalizes is, however, an open question. This is addressed through scattering-regime-resolved binary collision approximation (BCA) simulations of at 1–3 keV under grazing incidence for four crystallographically distinct targets: -quartz , corundum , wurtzite GaN, and zincblende 3C-SiC. The calculations combine pair-specific Nordlund-Lehtola-Hobler potentials, position-dependent electronic stopping, Debye thermal vibrations, and a velocity-dependent Hagstrum kernel; statistically converged trajectory ensembles were accumulated for the high-statistics analysis. For , GaN, and 3C-SiC, the standard ordering is recovered, with single-to-multiple contrast . Corundum exhibits a qualitatively different behavior. When the backscattered ensemble is decomposed by the chemical identity of the final-collision atom, dual-scattering trajectories ending on the dominant Al sublattice show a charge survival below that of multiple-scattering ones at all five investigated energies. The sublattice-resolved inversion is highly significant— at 1 keV in the pooled three-seed ensemble, weakening monotonically to at 3 keV—and reproduces across three independent random seeds (per-seed significance at 1 keV). Because Al-ending trajectories make up of the backscattered population, the inversion also persists in the integrated signal despite the oppositely ordered minority O sublattice. The inversion is robust to a variation of the Hagstrum velocity parameter and survives detector-window selection. Tracking the recorded collision pairs reveals the cause: two Al atoms in the same atomic plane make up of the dual events in (the fraction rising toward low energy; , small compared with the interlayer spacing), clustering at three characteristic in-plane separations of , 4.7, and 7.1 Å that correspond to the first, second, and fourth Al-Al neighbor shells of corundum. Such a near-grazing intralayer trajectory remains within the high-density surface region considerably longer than a steep multicollision excursion, which enhances neutralization at the second encounter. These results indicate that quantitative regime-resolved charge-fraction analysis in LEIS, while suggested by recent measurements on , must in general account for lattice topology and sublattice composition rather than collision count alone.
Physics Subject Headings (PhySH)
Article Text
References (32)
- H. Niehus, W. Heiland, and E. Taglauer, Low-energy ion scattering at surfaces, Surf. Sci. Rep. 17, 213 (1993).
- H. H. Brongersma, M. Draxler, M. de Ridder, and P. Bauer, Surface composition analysis by low-energy ion scattering, Surf. Sci. Rep. 62, 63 (2007).
- C. V. Cushman et al., Low energy ion scattering (LEIS). A practical introduction to its theory, instrumentation, and applications, Anal. Methods 8, 3419 (2016).
- S. Průša et al., A practical guide to interpreting low energy ion scattering (LEIS) spectra, Appl. Surf. Sci. 657, 158793 (2024).
- M. Draxler, R. Gruber, H. H. Brongersma, and P. Bauer, Velocity scaling of ion neutralization in low energy ion scattering, Phys. Rev. Lett. 89, 263201 (2002).
- S. N. Markin, D. Primetzhofer, J. E. Valdés, E. Taglauer, and P. Bauer, Neutralization of low energy ions by Cu in the Auger regime, Nucl. Instrum. Methods Phys. Res. B 258, 18 (2007).
- D. Primetzhofer, S. N. Markin, J. I. Juaristi, E. Taglauer, and P. Bauer, Crystal effects in the neutralization of ions in the low energy ion scattering regime, Phys. Rev. Lett. 100, 213201 (2008).
- B. Bruckner, P. Bauer, and D. Primetzhofer, Neutralization of slow helium ions scattered from single crystalline aluminum and tantalum surfaces and their oxides, Surf. Sci. 691, 121491 (2020).
- A. Iglesias-García, F. Bonetto, R. Vidal, J. Ferrón, and E. C. Goldberg, Ion neutralization and high-energy electron emission in scattering by a highly oriented pyrolitic graphite surface, Phys. Rev. A 89, 042702 (2014).
- P. F. Buitrago, M. A. Romero, C. J. Bonin, Y. Irusta, C. Gonzalez, R. Vidal, E. A. Garcia, and F. Bonetto, Neutralization of low-energy colliding with and metallic molybdenum: An experimental and theoretical study, Phys. Rev. A 110, 012806 (2024).
- J. Brötzner, M. Kogler, P. S. Szabo, L. Kalchgruber, A. Nenning, A. Mutzke, H. Hofsass, M. Valtiner, and R. A. Wilhelm, Toward quantitative low-energy ion scattering on from comparison to multiple-scattering-resolved dynamical binary collision approximation simulations, Phys. Rev. B 113, 075405 (2026).
- A. S. Ashirov, M. K. Qurbanov, I. U. Tangribergenov, M. K. Karimov, and K. U. Otabaeva, Inelastic energy loss of Ar ions scattered surface under grazing incidence, Phys. Chem. Solid State 22, 255 (2021).
- A. S. Ashirov, U. O. Kutliev, S. Xakimov, and S. K. Ismailov, Low energy ions scattering from (001) surface under grazing incidence, Mater. Sci. Forum 1049, 152 (2022).
- U. O. Kutliev, A. S. Ashirov, G. X. Allayarova, and A. Saidova, Studies of implantation of ions into (001) films at the small-angle ion bombardment, East Eur. J. Phys. 2, 320 (2025).
- E. Ntemou, R. Holeňák, and D. Primetzhofer, Energy deposition by H and He ions at keV energies in self-supporting, single crystalline SiC foils, Radiat. Phys. Chem. 194, 110033 (2022).
- R. Holeňák, E. Ntemou, S. Lohmann, M. Linnarsson, and D. Primetzhofer, Assessing trajectory-dependent electronic energy loss of keV ions by a binary collision approximation code, Phys. Rev. Appl. 21, 024048 (2024).
- V. M. Fomin, V. R. Misko, J. T. Devreese, and H. H. Brongersma, Comparative analysis of the low-energy ions scattering on Al and surfaces, Nucl. Instrum. Methods Phys. Res. B 145, 545 (1998).
- G. C. van Leerdam and H. H. Brongersma, Shielding effects in oxides studied by low-energy ion scattering, Surf. Sci. 254, 153 (1991).
- M. M. Sung, J. Ahn, V. Bykov, J. W. Rabalais, D. D. Koleske, and A. E. Wickenden, Composition and structure of the surface, Phys. Rev. B 54, 14652 (1996).
- J. Ahn, M. M. Sung, J. W. Rabalais, D. D. Koleske, and A. E. Wickenden, Surface composition and structure of GaN epilayers on sapphire, J. Chem. Phys. 107, 9577 (1997).
- K. Abe, M. Sumitomo, T. Sumi, O. Eryu, and K. Nakashima, Effects of surface treatments of 6H-SiC upon metal-SiC interfaces, Mater. Sci. Forum 389-393, 909 (2002).
- K. Nordlund, S. Lehtola, and G. Hobler, Repulsive interatomic potentials calculated at three levels of theory, Phys. Rev. A 111, 032818 (2025).
- K. Nordlund, S. Lehtola, and G. Hobler, Erratum: Repulsive interatomic potentials calculated at three levels of theory, Phys. Rev. A 112, 059901(E) (2025).
- P. M. Wolf, E. Pitthan, and D. Primetzhofer, Experimentally determined interatomic potentials in low-energy atomic collisions relevant for nuclear fusion, Phys. Rev. A 111, 042812 (2025).
- M. Draxler, J. E. Valdés, R. Beikler, and P. Bauer, On the extraction of neutralisation information from low energy ion scattering spectra, Nucl. Instrum. Methods Phys. Res. B 230, 290 (2005).
- D. Primetzhofer, M. Spitz, E. Taglauer, and P. Bauer, Resonant charge transfer in low-energy ion scattering: Information depth in the reionization regime, Surf. Sci. 605, 1913 (2011).
- D. Goebl, B. Bruckner, D. Roth, C. Ahamer, and P. Bauer, Low-energy ion scattering: A quantitative method? Nucl. Instrum. Methods Phys. Res. B 354, 3 (2015).
- M. T. Robinson and I. M. Torrens, Computer simulation of atomic-displacement cascades in solids in the binary-collision approximation, Phys. Rev. B 9, 5008 (1974).
- J. P. Biersack and L. G. Haggmark, A Monte Carlo computer program for the transport of energetic ions in amorphous targets, Nucl. Instrum. Methods 174, 257 (1980).
- J. F. Ziegler, J. P. Biersack, and U. Littmark, The Stopping and Range of Ions in Solids (Pergamon, New York, 1985).
- L.-M. Peng, G. Ren, S. L. Dudarev, and M. J. Whelan, Debye-Waller factors and absorptive scattering factors of elemental cryst., Acta Cryst. A 52, 456 (1996).
- K. Momma and F. Izumi, VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data, J. Appl. Cryst. 44, 1272 (2011).