The BaZr_xTi_1-xO₃ for 0⩽x⩽15 ceramics were prepared by a conventional solid state reaction method and were determined by an X-ray diffraction (XRD) and scanning electron microscopy (SEM) for crystallographic, surface morphological and compositional studies. A single phase with perovskite structure was identified in the samples at room temperature. No significant impurities were detected in an EDS spectrum and the samples are in good stoichiometric ratio. The temperature dependence of electric conductivity was evaluated in the temperature range from 300 to 550 K for a selected frequency by a HP4284 LCR meter. The activation energy was calculated from the Arrhenius plots.

Lead-free Ba_1−xSr_xTiO₃ (BST) (x = 0, 0.1, 0.2, 0.3, 0.4 and 0.45) ceramics were successfully prepared via the solid-state reaction route. A pure perovskite crystalline structure was identified for all compositions by X-ray diffraction analysis. The basic phase transition temperatures in these ceramics were studied over a wide temperature range. A change in symmetry from a tetragonal to cubic phase was detected, which was further proven by phonon anomalies in composition/temperature-dependent Raman spectra. The incorporation of Sr²⁺ into BaTiO₃ (BT) lead to a shift in the phase transitions to lower temperatures, suppressing the ferroelectric properties and inducing relaxor-like behavior. Therefore, it was reasonable to suppose that the materials progressively lack long-range ordering. The initial second-harmonic generation (SHG) measurements demonstrated that the cubic phase of BST ceramics is not purely centrosymmetric over a wide temperature interval. We discussed the possible origin of the observed effects, and showed that electric field poling seems to reconstruct the structural ordering destroyed by the introduction of Sr²⁺ to BT. In the first approximation, substitution of Sr for larger Ba simply reduced the space for the off-central shift in Ti in the lattice and hence the domain polarization. A-site cation ordering in BST and its influence on the density of electronic states were also explored. The effect of doping with strontium ions in the BST compound on the density of electronic states was investigated using ab initio methods. As the calculations showed, doping BT with Sr²⁺ atoms led to an increase in the bandgap. The proposed calculations will also be used in the subsequent search for materials optimal for applications in photovoltaics.