Aspherical electron scattering factors and their parameterizations for elements from H to Xe

The formalism for, and the values of, aspherical electron scattering factors using relativistic wavefunctions are presented. The parameterizations of electron form factors valid for a full range of scattering vectors from 0.0 to 6.0 Å−1 were obtained for atoms with atomic number 1 (H) to 54 (Xe) by...

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Bibliographic Details
Published inJournal of applied crystallography Vol. 42; no. 6; pp. 1043 - 1053
Main Authors Zheng, Jin-Cheng, Wu, Lijun, Zhu, Yimei
Format Journal Article
LanguageEnglish
Published 5 Abbey Square, Chester, Cheshire CH1 2HU, England International Union of Crystallography 01.12.2009
Blackwell Publishing Ltd
Subjects
ANISOTROPY
aspherical electron scattering factors
ATOMIC NUMBER
ATOMS
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
DEFECTS
ELECTRON MICROSCOPY
ELECTRONS
FORM FACTORS
Parameter estimation
parameterizations
relativistic wavefunctions
SCATTERING
VECTORS
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Summary:The formalism for, and the values of, aspherical electron scattering factors using relativistic wavefunctions are presented. The parameterizations of electron form factors valid for a full range of scattering vectors from 0.0 to 6.0 Å−1 were obtained for atoms with atomic number 1 (H) to 54 (Xe) by fitting a linear combination of Gaussian functions. Eight Gaussians were needed to achieve high‐quality fittings. The tabulated aspherical p‐ and d‐orbital parameters are invaluable for probing orbital electrons and calculating high‐resolution electron microscopy images and diffractions, especially those involving interfaces and defects.
Bibliography:istex:0BFF77118C02AC3982CEDE1438912647824075E4
ark:/67375/WNG-9B01WNXK-2
ArticleID:JCRKS5217
BNL-91011-2010-JA
DE-AC02-98CH10886
USDOE SC OFFICE OF SCIENCE (SC)
ISSN:1600-5767
0021-8898
1600-5767
DOI:10.1107/S0021889809033147