Generalised oscillator strength for core-shell electron excitation by fast electrons based on Dirac solutions
Creators
- 1. EMAT, University of Antwerp & Department of Materials, University of Oxford
- 2. Rosalind Franklin Institute
- 3. Bio21 Institute
- 4. EMAT, University of Antwerp
- 5. Department of Materials, University of Oxford
Description
Database Details:
- Covers all elements (Z: 1-108) and all edges
- Large energy range: 0.01 - 4000 eV
- Large momentum range: from minimum momentum transfer to double Bethe ridge for each edge. Adaptive momentum sampling is developed in such a manner to maximize the physical information for a given finite number of sampling points. For example, for C edge this range is 0.14 -67 Å-1
- Fine log sampling: 128 points for energy and 256 points for momentum
- Data format: GOSH [3]
Calculation Details:
- Single atoms only; solid-state effects are not considered
- Unoccupied states before continuum states of ionization are not considered; no fine structure
- Plane Wave Born Approximation
- Frozen Core Approximation is employed; electrostatic potential remains unchanged for orthogonal states when a core-shell electron is excited
- Self-consistent Dirac–Fock–Slater iteration is used for Dirac calculations; A modified local density approximation is used for the correct asymptotic behavior of the exchange energy; continuum states are normalized against asymptotic form at large distances
- Both large and small component contributions of Dirac solutions are included in GOS
- Final state contributions are included until the contribution of the last states falls below 0.1%. A convergence log is provided for reference.
Version 1.1 release note:
- Update to be consistent with GOSH data format [3], all the edges are now within a single hdf5 file. A notable change in particular, the sampling in momentum is in 1/m, instead of previously in 1/Å. Great thanks to Gulio Guzzinati for his suggestions and sending conversion script.
Version 1.2 release note:
- Add “File Type / File version” information
[1] Verbeeck, J., and S. Van Aert. Ultramicroscopy 101.2-4 (2004): 207-224.
[2] Leapman, R. D., P. Rez, and D. F. Mayers. The Journal of Chemical Physics 72.2 (1980): 1232-1243.
[3] Segger, L, Guzzinati, G, & Kohl, H. Zenodo (2023). doi:10.5281/zenodo.7645765
[4] Gu, M. F. Canadian Journal of Physics 86(5) (2008): 675-689.