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Updated: Aug 28, 2026

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis
Published on: May 10, 2021
Accurate multiconfiguration calculations of energy levels, lifetimes, and transition rates for the silicon
P Jönsson1, L Radžiūtė2, G Gaigalas2
1Group for Materials Science and Applied Mathematics, Malmö University, Sweden.
Abstract:
Multiconfiguration Dirac-Hartree-Fock (MCDHF) calculations and relativistic configuration interaction (RCI) calculations are performed for states of the , and configurations in the Si-like ions Ti IX - Ge XIX, Sr XXV, Zr XXVII and Mo XXIX. Valence and core-valence electron correlation effects are accounted for through large configuration state function expansions. Calculated energy levels are compared with data from other calculations and with experimental data from the reference databases. Lifetime and transition rates along with uncertainty estimations are given for all ions. Energies from the calculations are in excellent agreement with observations and computed wavelength are almost of spectroscopic accuracy, aiding line identification in spectra.
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