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Quantification of substitutional disorder and atomic vibrations by LEED - The role of parameter correlations

Publication ,  Journal Article
Blum, V; Hammer, L; Meier, W; Heinz, K
Published in: Surface Science
August 1, 2001

The composition of substitutionally disordered surfaces, including the layer and site dependent distribution of the chemical elements involved, has frequently been a target of quantitative low-energy electron diffraction. In the present paper, we demonstrate that, at a certain precision level of the intensity analysis, the structural search for these chemical parameters suffers from their correlations with statistical atomic displacements from the ideal lattice sites. The latter can be due to thermal vibrations and/or induced by the random substitution of atoms. Using the example of two (100)-oriented Fe1-xAlx alloy surfaces (x = 0.15 and 0.47), we show that unusually large error limits for chemical parameters result when such atomic displacements must be determined simultaneously. Even small systematic errors in the intensity analysis can considerably shift the best-fit chemical structure. In order to avoid incorrect conclusions, the parameter correlations should be taken into account explicitly. © 2001 Elsevier Science B.V. All rights reserved.

Duke Scholars

Published In

Surface Science

DOI

ISSN

0039-6028

Publication Date

August 1, 2001

Volume

488

Issue

1-2

Start / End Page

219 / 232

Related Subject Headings

  • Chemical Physics
  • 5108 Quantum physics
  • 5104 Condensed matter physics
  • 3406 Physical chemistry
  • 0306 Physical Chemistry (incl. Structural)
  • 0206 Quantum Physics
  • 0204 Condensed Matter Physics
 

Citation

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Blum, V., Hammer, L., Meier, W., & Heinz, K. (2001). Quantification of substitutional disorder and atomic vibrations by LEED - The role of parameter correlations. Surface Science, 488(1–2), 219–232. https://doi.org/10.1016/S0039-6028(01)01138-4
Blum, V., L. Hammer, W. Meier, and K. Heinz. “Quantification of substitutional disorder and atomic vibrations by LEED - The role of parameter correlations.” Surface Science 488, no. 1–2 (August 1, 2001): 219–32. https://doi.org/10.1016/S0039-6028(01)01138-4.
Blum V, Hammer L, Meier W, Heinz K. Quantification of substitutional disorder and atomic vibrations by LEED - The role of parameter correlations. Surface Science. 2001 Aug 1;488(1–2):219–32.
Blum, V., et al. “Quantification of substitutional disorder and atomic vibrations by LEED - The role of parameter correlations.” Surface Science, vol. 488, no. 1–2, Aug. 2001, pp. 219–32. Scopus, doi:10.1016/S0039-6028(01)01138-4.
Blum V, Hammer L, Meier W, Heinz K. Quantification of substitutional disorder and atomic vibrations by LEED - The role of parameter correlations. Surface Science. 2001 Aug 1;488(1–2):219–232.
Journal cover image

Published In

Surface Science

DOI

ISSN

0039-6028

Publication Date

August 1, 2001

Volume

488

Issue

1-2

Start / End Page

219 / 232

Related Subject Headings

  • Chemical Physics
  • 5108 Quantum physics
  • 5104 Condensed matter physics
  • 3406 Physical chemistry
  • 0306 Physical Chemistry (incl. Structural)
  • 0206 Quantum Physics
  • 0204 Condensed Matter Physics