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.
ASJC Scopus subject areas
- Physics and Astronomy (miscellaneous)