Theory of the electronic states and absorption spectrum of the LiCl:Ag+ impurity system

Koblar A. Jackson, Chun C. Lin

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

The impurity absorption spectra of Ag+ and Cu+ impurities in alkali halide hosts show characteristically different features, despite the similar nature of the corresponding free ions. We use the self-interaction-corrected local-spin-density (SIC-LSD) theory to calculate the electronic structure of the ground state (4d) and the 5s and 5p excited states of the LiCl:Ag+ impurity ion. The method of linear combinations of atomic orbitals is used to determine the wave functions and energy levels. By comparing with previous calculations for LiCl:Cu+, we are able to attribute the differences in the d s and d p transitions in the ultraviolet spectra of these systems to the increased bonding between host crystal and impurity orbitals in LiCl:Ag+, due to the more extensive nature of the Ag+ 4d orbitals. A modification of the earlier SIC-LSD impurity-crystal procedure is introduced to treat the strongly mixed impurity states.

Original languageEnglish
Pages (from-to)947-957
Number of pages11
JournalPhysical Review B
Volume41
Issue number2
DOIs
StatePublished - 1990

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