Optical spectra of MgO:Cr3+ and MgO:V2+ and their pressure-induced shifts

Dong Ping Ma, Donald E Ellis*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

15 Scopus citations


The R line and U band optical spectra of substitutional Cr3+ and V2+ in MgO have been calculated at normal pressure, and their pressure-induced shifts have been determined by use of the semi-empirical crystal-field (CF) theory and the first-principles SCF embedded-cluster discrete variational (DV-Xα) method. Local lattice relaxations around the impurity ion have been determined to high precision by matching theoretical to experimental spectra. The excellent agreement between crystal-field, SCF, and experimental results verifies the proposed dependence of CF parameters upon pressure, and shows that the SCF approach can be used with confidence in cases where insufficient data are available for semiempirical fitting.

Original languageEnglish (US)
Pages (from-to)329-339
Number of pages11
JournalJournal of Luminescence
Issue number4
StatePublished - Jan 1 1997


  • Crystal field theory
  • Density functional theory
  • Lattice relaxation
  • MgO:Cr
  • MgO:V
  • Optical absorption
  • Transition metal impurity

ASJC Scopus subject areas

  • Biophysics
  • Atomic and Molecular Physics, and Optics
  • Chemistry(all)
  • Biochemistry
  • Condensed Matter Physics


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