The effect of B site cations on optical properties of paraelectric KTa1/2Nb1/2O3 crystal

The effect of B site cations on the optical properties of paraelectric solid solution KTa1/2Nb1/2O3 crystal has been studied by means of density functional theory. Three arrangements of B site cations are presented. The optimized lattice parameters are in good agreement with the experimental values. Reflectivity, refractive index and optical conductivity are investigated. The calculated optical properties are very close to the results of other researchers. It is found that the B site cations ordering obviously influences the optical properties of KTN crystal.