Rumpling of LiF(001) surface from fast atom diffraction

Schüller, A.; Wethekam, S.; Blauth, D.; Winter, H.; Aigner, Florian; Simonović, N. S.; Solleder, B.; Burgdörfer, Joachim; Wirtz, Ludger

doi:10.1103/physreva.82.062902

Cited by 59 publications

(77 citation statements)

References 52 publications

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“…Stoneham [7] proposed, as a "rule of thumb", that the frequency of this mode is comparable to the transverse optical phonon frequency of the bulk material. For pristine LiF, the TO modes lie at ∼10 THz [71,72], which compares reasonably well with our estimates. Also the resulting theoretical linewidth extracted from the configuration coordinate curves is in fair agreement with the experimental values [12,73] at low temperatures ranging from 0.42 to 0.61 eV.…”

Section: E Linewidthsupporting

confidence: 81%

Fcenter in lithium fluoride revisited: Comparison of solid-state physics and quantum-chemistry approaches

Karsai¹,

Tiwald²,

Laskowski³

et al. 2014

Phys. Rev. B

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We revisit the theoretical description of the F color center in lithium fluoride employing advanced complementary ab initio techniques. We compare the results from periodic supercell calculations involving density-functional theory (DFT) and post-DFT techniques with those from the embedded-cluster approach involving quantumchemical many-electron wave-function techniques. These alternative approaches yield results in good agreement with each other and with the experimental data provided that correlation effects are properly taken into account.

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Section: E Linewidthsupporting

confidence: 81%

Fcenter in lithium fluoride revisited: Comparison of solid-state physics and quantum-chemistry approaches

Karsai¹,

Tiwald²,

Laskowski³

et al. 2014

Phys. Rev. B

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“…To avoid artifacts caused by the use of periodic boundary conditions in the direction perpendicular to the slab, we have placed a vacuum layer of 20Å between the slabs in the Z direction. From our converged calculations, we have obtained a lattice constant value equal to 2.88Å, in good agreement with previous theoretical results [67,68] and with the experimental value of 2.84Å [69]. The interlayer distance after relaxation was found to be 1.98Å.…”

Section: A H 2 /Lif Potential Energy Surfacesupporting

confidence: 78%

“…The interlayer distance after relaxation was found to be 1.98Å. The topmost layer presents a rumpling of 0.065Å, with the F − ions displaced outwards and the Li + ions inwards, in good agreement with previous theoretical calculations [67,70,71].…”

Section: A H 2 /Lif Potential Energy Surfacesupporting

confidence: 75%

H2/LiF(001) diffractive scattering under fast grazing incidence using a DFT-based potential energy surface

et al. 2017

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Grazing incidence fast molecule diffraction (GIFMD) has been recently used to study a number of surfaces, but this experimental effort has not been followed, to present, by a subsequent theoretical endeavor. Aiming at filling this gap, in this work, we have carried out GIFMD simulations for the benchmark system H 2 /LiF(001). To perform our study, we have built a six-dimensional potential energy surface (6D-PES) by applying a modified version of the corrugation reducing procedure (CRP) to a set of density functional theory (DFT) energies. Based on this CRP interpolated PES, we have conducted quantum dynamics calculations using both the multiconfiguration time-dependent Hartree and the time-dependent wave packet propagation methods. We have compared the results of our GIFMD simulations with available experimental spectra. From this comparison, we have uncovered a prominent role of the interaction between the quadrupole moment of H 2 and the electric field associated with LiF(001) for specific incidence crystallographic directions. We show that, on the one hand, the molecule's initial rotation strongly affects its diffractive scattering and, on the other hand, the scattering is predominantly rotationally elastic over a wide range of incidence conditions typical for GIFMD experiments.

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“…Therefore, modifications of the surface can be neglected [13,14]. Among these techniques, especially fast atom diffraction (FAD) [11,[15][16][17][18][19][20][21][22] with de Broglie wavelengths of some 0.001Å gained considerable interest and motivated numerous studies with respect to FADs phenomenological description [23][24][25][26][27][28][29][30][31][32][33][34][35][36] and utilization for epitaxial growth monitoring [37,38] as well as qualitative and quantitative structure determination [19][20][21]33,[39][40][41][42][43][44][45].…”

Section: Introductionmentioning

confidence: 99%

Quantitative structure determination using grazing scattering of fast atoms: Oxygen-induced missing-row reconstruction of Mo(112)

Seifert

Winter

2016

Phys. Rev. B

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We present an extensive study on the structure of oxygen adsorbates on Mo(112) by means of grazing scattering of fast hydrogen and helium atoms and low-energy electron diffraction. For projectile energies less than 2 keV, fast atom diffraction provides information on the surface unit cell and on adsorption sites for low coverages. In the classical scattering regime, we employed so-called triangulation techniques where for an azimuthal rotation of the target axial surface channels are identified. From comparison with computer simulation positions of surface atoms can be derived. Aside from the detection scheme of projectile-induced electron emission, we present details for a new variant of triangulation based on the detection of angular distributions of scattered particles. The different sensitivity of the methods to the topmost surface layers allows us to efficiently set up structural models for four adsorbate phases for which contradicting models exist in literature. The c(4×2) phase is revealed to be one step in the formation of a missing-row reconstruction with p(1×2) unit cell. Our studies demonstrate the potential of grazing scattering of fast atoms for quantitative structure analysis.

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Rumpling of LiF(001) surface from fast atom diffraction

Cited by 59 publications

References 52 publications

Fcenter in lithium fluoride revisited: Comparison of solid-state physics and quantum-chemistry approaches

Fcenter in lithium fluoride revisited: Comparison of solid-state physics and quantum-chemistry approaches

H2/LiF(001) diffractive scattering under fast grazing incidence using a DFT-based potential energy surface

Quantitative structure determination using grazing scattering of fast atoms: Oxygen-induced missing-row reconstruction of Mo(112)

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