Theoretical investigation of the optical spectra and g factors for Cu²⁺ in dioptase

Abstract

The optical spectra of Cu²⁺ in dioptase are calculated using crystal-field theory. Good agreement between measured and calculated energy values is obtained under D _4h point-symmetry approximation. The electron paramagnetic resonance g factors, g _// and g _⊥, are also investigated from high-order perturbation formulae. The local structure of Cu²⁺ in dioptase is obtained using these formulae. Theoretical results are in perfect agreement with experimental findings.

Keywords:

• crystal-field theory
• optical spectra
• electron paramagnetic resonance
• Cu²⁺
• dioptase