Structure, refractive and electronic properties of K2SO4:Cu2+ (3%) crystals

K2SO4:Cu2+ (3%) crystal has been synthesized and its crystal structure is characterized by means of the X-ray diffraction method and discussed within the second coordination environment description. Experimental dispersions of the refractive indices and birefringence have been studied. The introduction of impurity leads to a decrease in refractive indices values for all principal directions and significantly change the absolute birefringence values, without altering the character of the dispersions. Electronic structure and optical spectra of K2SO4: Cu2+ (3%) crystal are calculated using the density functional theory. To verify data of the present band-structure calculations, X-ray photoelectron spectroscopy and X-ray emission spectroscopy were used. These allowed to measure binding energy values of the core-level electrons of the constituting atoms, energy distribution of electronic states within the valence-band region and partial distribution of O(2)p states. The experimental data is found to be in good agreement with theoretical band-structure calculations.

Automated summary

The K2SO4:Cu2+(3%) crystal has been synthesized and its crystal structure characterized using X-ray diffraction method. Experimental data on refractive indices and birefringence were studied, showing good agreement with theoretical calculations. The electronic structure and optical spectra were calculated using density functional theory, and verified with X-ray photoelectron spectroscopy and X-ray emission spectroscopy.