The DV-Xα calculations of optical spectra and their pressure-induced shifts for ruby

Dongping Ma*, D. E. Ellis, Yanyun Liu, Jurong Chen

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

The R line and U band at normal pressure and their pressure-induced shifts of ruby have been calculated by making use of the SCF embedded-cluster discrete variational (DV-Xα) method. The calculated results of the spectral pressure-induced shifts of ruby by making use of the crystal-field theory have also been given. The results of the first-principle calculations are in very good agreement with the experimental data and the calculated results by using crystal-field theory. The results of local lattice relaxations around the Cr3+ ion are obtained by the DV-Xα calculations.

Original languageEnglish (US)
Pages (from-to)265-270
Number of pages6
JournalCommunications in Theoretical Physics
Volume28
Issue number3
DOIs
StatePublished - Oct 30 1997

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

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