Simulation of elastic-and-optical properties of KSO crystals

B. Andriyevsky , M. Romanyuk , V. Stadnyk

The electronic optical spectra of the mechanically free and stressed crystals of potassium sulfate, KSO, in the orthorhombic phase have been calculated by the CASTEP (CAmbridge Serial Total Energy Package) code. On the basis of these calculations the components of the stress elastic-and-optical tensors based on the changes of refractive index (π) and birefringence Δ (π) (=1, 2, ..., 6) have been obtained for the indices =1, 2, 3. Absolute magnitudes of the calculated tensor π are probably underestimated because the magnitudes of the calculated elastic stiffness tensor are found to be near two times overestimated. Features of the spectral dependences () and () of refractive and absorption indices of the mechanically free and stressed potassium sulfate crystal have been analyzed.

Mots clés: A. Inorganic compounds; C. Ab initio calculations; D. Electronic structure; D. Optical properties

B. Andriyevsky, M. Romanyuk, V. Stadnyk. Simulation of elastic-and-optical properties of KSO crystals. Journal of Physics and Chemistry of Solids, 2009, 70 (7), pp.1109. ⟨10.1016/j.jpcs.2009.06.007⟩. ⟨hal-00560302⟩