Multiple-edge EXAFS refinement: Short-range structure in liquid and crystalline Sn

Cicco, Andrea Di

doi:10.1103/physrevb.53.6174

Cited by 60 publications

(62 citation statements)

References 32 publications

(41 reference statements)

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“…Sometimes smaller cutoffs are considered, at times related to certain properties of the electronic density in the liquid, 4 or by the requirement of obtaining a target average number of neighbors, 26 or taken simply as a parameter. 19,25 We consider that a more realistic picture is obtained if one includes in the computation of the bond-angle distribution only one atom and its two nearest neighbors, leading to the "most local" bond-angle distribution function, P 2 ͑cos ͒; now one angle per particle and simulation step contributes to the distribution function. Further neighbors can orderly be included leading to increasingly delocalized functions, P n ͑cos ͒, so that for n equal to the number of near neighbors, it would basically reduce to the usual bond-angle distribution.…”

Section: A Static Propertiesmentioning

confidence: 99%

“…Di Cicco et al 25 have also studied the short-range structure in crystalline ␤-Sn and l-Sn by means of x-ray absorption spectroscopy. The analysis of their results by using reverse Monte Carlo ͑RMC͒ techniques suggested that l-Sn is a mixture of low-coordinated ͑tetrahedral-like͒ configurations and high-coordinated ͑CNϷ 9͒ structures.…”

Section: Introductionmentioning

confidence: 99%

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Structural, dynamic, and electronic properties of liquid tin: An ab initio molecular dynamics study

Calderín

González

et al. 2008

The Journal of Chemical Physics

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We report on a study of several structural, dynamic, and electronic properties of liquid Sn at a thermodynamic state close to the triple point ͑573 K͒ and another one at a higher temperature ͑1273 K͒. This study has been performed by ab initio molecular dynamics simulations using 205 atoms and around 20 ps of simulation time. The calculated static structures show a good agreement with the available experimental data. The dynamic structure factors fairly agree with their experimental counterparts obtained by inelastic x-ray scattering experiments, which display inelastic side peaks. The calculated dispersion relations exhibit a positive dispersion, although not so marked as suggested by the experiment; moreover, its slope at the long-wavelength limit compares favorably with the experimental sound velocity. Electron densities near selected triplets of atoms are similar to those appearing in the solid phases, but these features have an extremely short lifetime, so they should not be considered as solid remnants in the melt.

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Section: A Static Propertiesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Structural, dynamic, and electronic properties of liquid tin: An ab initio molecular dynamics study

Calderín

González

et al. 2008

The Journal of Chemical Physics

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“…Structural and background parameters were simultaneously obtained minimizing a 2 -type residual function, following the multiedge method discussed elsewhere. [30][31][32] The same statistical weight was assigned to the Zn and Se K edges.…”

Section: ͑2͒mentioning

confidence: 99%

“…[28][29][30][31] The GnXAS method is based on an n-body expansion of the x-ray absorption crosssection. Within this method, the structural ͑k͒ signal is given by a sum of contributions associated with two-body, three-body and higher-order atomic configurations, averaged on the corresponding n-body distributions ͑g 2 , g 3 , ...͒ accounting for thermal and static disorder.…”

Section: A Xafs Spectra and Data Analysismentioning

confidence: 99%

X-ray-absorption fine-structure study of ZnSexTe1−x alloys

Pellicer‐Porres¹,

Polian²,

Segura

et al. 2004

Journal of Applied Physics

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X-ray-absorption fine-structure experiments at different temperatures in ZnSe x Te 1−x (x = 0, 0.1, 0.2, 0.55, 0.81, 0.93, 0.99, and 1.0) have been performed in order to obtain information about the structural relaxation and disorder effects occurring in the alloys. First and second neighbor distance distributions have been characterized at the Se and Zn K edges, using multiple-edge and multiple-scattering data analysis. The first neighbor distance distribution was found to be bimodal. The static disorder associated with the Zn-Te distance variance did not depend appreciably on composition. On the other hand, the static disorder associated with the Zn-Se distance increased as the Se content diminished. Using the bonding angle information provided by our experiments the point of view of the anion has been related to that of the cation. The resulting structural model indicates that Zn tetrahedra surrounding the anions remain essentially undistorted, but forced to tilt from their ideal zincblende orientation to accommodate the minority element. The main origin of structural disorder is suggested.

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“…Previously partly overlapping L 3 -, L 2 -, and L 1 -edge EXAFS spectra were simultaneously analyzed using the multiple-edge data-analysis based on the n-body distribution functions g n in x-ray absorption spectroscopy ͑GNXAS method͒. 2 It has been shown that multiple-edge studies are able to increase accuracy and consistency of the short-range structural results. In contrast to our analysis procedure 3 the extended GNXAS method did not explicitly include the atomiclike background contribution in the fitting procedure and thus neglects the error correlations between background parameters and structural parameters.…”

Section: Introductionmentioning

confidence: 99%

Bayes-Turchin analysis of x-ray absorption data above the FeL2,3-edges

Rossner¹,

Schmitz²,

Imperia³

et al. 2006

Phys. Rev. B

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Extended x-ray absorption fine structure ͑EXAFS͒ data and magnetic EXAFS ͑MEXAFS͒ data were measured at two temperatures ͑180 and 296 K͒ in the energy region of the overlapping L-edges of bcc Fe grown on a V͑110͒ crystal surface. In combination with a Bayes-Turchin data analysis procedure these measurements enable the exploration of local crystallographic and magnetic structures. The analysis determined the atomiclike background together with the EXAFS parameters which consisted of ten shell radii, the Debye-Waller parameters, separated into structural and vibrational components, and the third cumulant of the first scattering path. The vibrational components for 97 different scattering paths were determined by a two parameter forcefield model using a priori values adjusted to Born-von Karman parameters of inelastic neutron scattering data. The investigations of the system Fe/ V͑110͒ demonstrate that the simultaneous fitting of atomic background parameters and EXAFS parameters can be performed reliably. Using the L 2 -and L 3 -components extracted from the EXAFS analysis and the rigid-band model, the MEXAFS oscillations can only be described when the sign of the exchange energy is changed compared to the predictions of the Hedin Lundquist exchange and correlation functional.

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Multiple-edge EXAFS refinement: Short-range structure in liquid and crystalline Sn

Cited by 60 publications

References 32 publications

Structural, dynamic, and electronic properties of liquid tin: An ab initio molecular dynamics study

Structural, dynamic, and electronic properties of liquid tin: An ab initio molecular dynamics study

X-ray-absorption fine-structure study of ZnSexTe1−x alloys

Bayes-Turchin analysis of x-ray absorption data above the FeL2,3-edges

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