Effect of bismuth addition on the crystal and electronic structure of strontium molybdate

Abstract

A series of bismuth-substituted compounds based on SrMoO4 and corresponding to general formula Sr1−3xBi2xMoO4 is examined. Based on data from X-ray powder diffraction, a structural model is proposed for samples characterized by high contents of bismuth (x ≥ 0.20). The density of states near the band gap is calculated from first principles. Results from calculating the band gap width of crystals are compared to data obtained from reflection spectra