A comparative study of the He–Sb(111) interaction potential from close-coupling calculations and helium atom scattering experiments

Kraus, Patrick; Mayrhofer-Reinhartshuber, Michael; Gösweiner, Christian; Apolloner, Florian; Miret‐Artés, Salvador; Ernst, Wolfgang

doi:10.1016/j.susc.2014.08.007

Cited by 9 publications

(20 citation statements)

References 38 publications

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“…A comparative study of various potentials with different asymptotic behavior has shown a similar outcome when subsequently used in close-coupling calculations. 37,48 Likewise, the validity of this potential for TI surfaces 49 and other layered materials such as transition metal dichalcogenides 50 has been proven. In addition, the CMP greatly simplifies the treatment of several steps within the close-coupling (CC) algorithm, allowing for an analytical solution in those cases, which leads to a reduced computational cost.…”

Section: Resultsmentioning

confidence: 92%

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Helium–Surface Interaction and Electronic Corrugation of Bi₂Se₃(111)

et al. 2019

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We present a study of the atom–surface interaction potential for the He–Bi2Se3(111) system. Using selective adsorption resonances, we are able to obtain the complete experimental band structure of atoms in the corrugated surface potential of the topological insulator Bi2Se3. He atom scattering spectra show several selective adsorption resonance features that are analyzed, starting with the free-atom approximation and a laterally averaged atom–surface interaction potential. Based on quantum mechanical calculations of the He–surface scattering intensities and resonance processes, we are then considering the three-dimensional atom–surface interaction potential, which is further refined to reproduce the experimental data. Following this analysis, the He–Bi2Se3(111) interaction potential is best represented by a corrugated Morse potential with a well depth of D = (6.54 ± 0.05) meV, a stiffness of κ = (0.58 ± 0.02) Å–1, and a surface electronic corrugation of (5.8 ± 0.2)% of the lattice constant. The experimental data may also be used as a challenging benchmark system to analyze the suitability of several van der Waals approaches: the He–Bi2Se3(111) interaction captures the fundamentals of weak adsorption systems where the binding is governed by long-range electronic correlations.

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Section: Resultsmentioning

confidence: 92%

“…In comparison to previously studied systems, the value of the well depth D is between those found for Bi 2 Te 3 (111) (6.22 meV) 49 and Bi(111) (7.9 meV), 37 while the stiffness κ of the He–Bi 2 Se 3 (111) potential is significantly smaller than for Bi 2 Te 3 (111) and for the Bi(111) single crystal, although larger compared to Sb(111). 48…”

Section: Resultsmentioning

confidence: 99%

Helium–Surface Interaction and Electronic Corrugation of Bi₂Se₃(111)

et al. 2019

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“…Previous investigations of the He–Bi(111) interaction potential 27 revealed three well-defined bound state energies when a 9–3 interaction potential model was used. However, preceding close-coupling studies using various potential shapes on Sb(111) 25 suggest that Morse- or Morse-like potential functions are much more suitable for representing the bound state energies of semimetal surfaces.…”

Section: Resultsmentioning

confidence: 99%

“…For antimony, the elastic coupling parameters for a lattice with the same surface periodicity have been calculated in a previous publication 25 for a corrugation represented as a sum of cosine functions from a Fourier expansion up to the second term, such as with ξ 0 as the corrugation amplitude. The same corrugation function is, with a different lattice constant, assumed for the Bi(111) surface.…”

Section: Theoretical Backgroundmentioning

confidence: 99%

Surface Structure of Bi(111) from Helium Atom Scattering Measurements. Inelastic Close-Coupling Formalism

Kraus

Tamtögl

Mayrhofer-Reinhartshuber

et al. 2015

J. Phys. Chem. C

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Elastic and inelastic close-coupling (CC) calculations have been used to extract information about the corrugation amplitude and the surface vibrational atomic displacement by fitting to several experimental diffraction patterns. To model the three-dimensional interaction between the He atom and the Bi(111) surface under investigation, a corrugated Morse potential has been assumed. Two different types of calculations are used to obtain theoretical diffraction intensities at three surface temperatures along the two symmetry directions. Type one consists of solving the elastic CC (eCC) and attenuating the corresponding diffraction intensities by a global Debye–Waller (DW) factor. The second one, within a unitary theory, is derived from merely solving the inelastic CC (iCC) equations, where no DW factor is necessary to include. While both methods arrive at similar predictions for the peak-to-peak corrugation value, the variance of the value obtained by the iCC method is much better. Furthermore, the more extensive calculation is better suited to model the temperature induced signal asymmetries and renders the inclusion for a second Debye temperature for the diffraction peaks futile.

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“…This concern may have relevance to future phonon spectroscopy on a system such as He/Sb(111), where HAS experiments have been used [67] to infer a hard-wall corrugation that is comparable to those [37,53] for He/Xe/Pt(111) and He/Xe/graphite.…”

Section: Discussionmentioning

confidence: 99%

Unified quantum theory of elastic and inelastic atomic scattering from a physisorbed monolayer solid

Bruch

Hansen

Dammann³

2017

Phys. Rev. B

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. Unified quantum theory of elastic and inelastic atomic scattering from a physisorbed monolayer solid. Physical Review B, 95(21), [214303]. DOI: 10.1103/PhysRevB.95.214303 PHYSICAL REVIEW B 95, 214303 (2017 Unified quantum theory of elastic and inelastic atomic scattering from a physisorbed monolayer solid A unified quantum theory of the elastic and inelastic scattering of low energy He atoms by a physisorbed monolayer solid in the one-phonon approximation is given. It uses a time-dependent wave packet with phonon creation and annihilation components and has a self-consistent feedback between the wave functions for elastic and inelastic scattered atoms. An attenuation of diffraction scattering by inelastic processes thus is inherent in the theory. The atomic motion and monolayer vibrations in the harmonic approximation are treated quantum mechanically and unitarity is preserved. The evaluation of specific one-phonon events includes contributions from diffuse inelastic scattering in other phonon modes. Effects of thermally excited phonons are included using a mean field approximation. The theory is applied to an incommensurate Xe/Pt(111) monolayer (incident energy E i = 4-16 meV), a commensurate Xe/graphite monolayer (E i 64 meV), and an incommensurate Xe/Cu(001) monolayer (E i 8 meV). The monolayers are very corrugated targets and there are transient closed diffraction and inelastic channels in the calculations. In many cases, the energy gain events have strengths comparable to the energy loss events.

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A comparative study of the He–Sb(111) interaction potential from close-coupling calculations and helium atom scattering experiments

Cited by 9 publications

References 38 publications

Helium–Surface Interaction and Electronic Corrugation of Bi₂Se₃(111)

Helium–Surface Interaction and Electronic Corrugation of Bi₂Se₃(111)

Surface Structure of Bi(111) from Helium Atom Scattering Measurements. Inelastic Close-Coupling Formalism

Unified quantum theory of elastic and inelastic atomic scattering from a physisorbed monolayer solid

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A comparative study of the He–Sb(111) interaction potential from close-coupling calculations and helium atom scattering experiments

Cited by 9 publications

References 38 publications

Helium–Surface Interaction and Electronic Corrugation of Bi2Se3(111)

Helium–Surface Interaction and Electronic Corrugation of Bi2Se3(111)

Surface Structure of Bi(111) from Helium Atom Scattering Measurements. Inelastic Close-Coupling Formalism

Unified quantum theory of elastic and inelastic atomic scattering from a physisorbed monolayer solid

Contact Info

Product

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Helium–Surface Interaction and Electronic Corrugation of Bi₂Se₃(111)

Helium–Surface Interaction and Electronic Corrugation of Bi₂Se₃(111)