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Relativistic EELS scattering cross-sections for microanalysis based on Dirac solutions.

Zezhong Zhang1, Ivan Lobato2, Hamish Brown3

  • 1Electron Microscopy for Materials Research (EMAT), University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp, Belgium; NANOlight Center of Excellence, University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp, Belgium; Department of Materials, University of Oxford, 16 Parks Road, Oxford OX1 3PH, United Kingdom.

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Summary
This summary is machine-generated.

This study introduces relativistic calculations for generalized oscillator strength (GOS) databases, crucial for accurate electron energy-loss spectroscopy (EELS) quantification. These new GOS values improve EELS analysis, especially for heavy elements.

Keywords:
Electron energy loss spectroscopy (EELS)Generalized oscillator strength (GOS)Inelastic electron scatteringIonization

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Area of Science:

  • Materials Science
  • Atomic Physics
  • Spectroscopy

Background:

  • Electron energy-loss spectroscopy (EELS) provides rich material information through inelastic electron scattering.
  • Quantifying EELS typically involves comparing experimental data to theoretical cross-sections derived from generalized oscillator strength (GOS) databases.
  • Existing GOS calculations, based on Schrödinger's equation, neglect crucial relativistic effects.

Purpose of the Study:

  • To develop a more accurate GOS database by incorporating full relativistic effects.
  • To extend GOS calculations to all elements (up to Z=118) and all excitation edges.
  • To provide relativistic GOS data that accounts for incoming electron energy and momentum transfer.

Main Methods:

  • Utilized the Dirac equation within the local density approximation for relativistic GOS calculations.
  • Employed modern computing capabilities and parallelization algorithms for comprehensive tabulation.
  • Included relativistic effects of incident electrons to determine voltage-specific cross-sections.

Main Results:

  • Generated a comprehensive, relativistic GOS database for all elements up to Z=118.
  • Calculated excitation cross-sections considering relativistic effects, essential for heavy elements.
  • The new database accounts for spin-orbit coupling and relativistic electron dynamics.

Conclusions:

  • The relativistic GOS database overcomes limitations of previous non-relativistic methods.
  • This work enhances the accuracy of EELS quantification, particularly for core-shell excitations in heavy elements.
  • The open-source release of this data benefits academic research and commercial EELS applications.