Ab initio calculation of the electronic structure of a solid solution of strontium-bismuth molybdat

Abstract

Scheelite-like compounds based on SrMoO4 have been studied. Based on X–ray structural data, models of Sr1-3xBi2xMoO4 structures (x=0.2125) are constructed, at x≥0.175, a superstructural ordering is observed associated with the location of cationic vacancies. From the first principles, calculations of the density of states in the vicinity of the forbidden zone are performed. The calculated values of the band gap width were compared with the values obtained from the reflection spectra.