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

Dongping Ma; D. E. Ellis; Yanyun Liu; Jurong Chen

doi:10.1088/0253-6102/28/3/265

The DV-X_α 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 journal › Article › peer-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-X_α) 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-X_α calculations.

Original language	English (US)
Pages (from-to)	265-270
Number of pages	6
Journal	Communications in Theoretical Physics
Volume	28
Issue number	3
DOIs	https://doi.org/10.1088/0253-6102/28/3/265
State	Published - Oct 30 1997
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy (miscellaneous)

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10.1088/0253-6102/28/3/265

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title = "The DV-Xα calculations of optical spectra and their pressure-induced shifts for ruby",

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.",

author = "Dongping Ma and Ellis, {D. E.} and Yanyun Liu and Jurong Chen",

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T1 - The DV-Xα calculations of optical spectra and their pressure-induced shifts for ruby

AU - Ma, Dongping

AU - Ellis, D. E.

AU - Liu, Yanyun

AU - Chen, Jurong

PY - 1997/10/30

Y1 - 1997/10/30

N2 - 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.

AB - 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.

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EP - 270

JO - Communications in Theoretical Physics

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

Abstract

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