Ab initiostudy ofSrFexTi1−xO3: Jahn-Teller distortion and electronic structure

Abstract

We present and discuss first-principles calculations of the Jahn-Teller distortion and the electronic structure of the strontium titanate ferrite solid solution. It is shown that the use of the hybrid Hartree-Fock density functional theory approach with B3PW exchange-correlation functional enables a quantitative description of the experimentally found Jahn-Teller distortion in $\mathrm{Sr}{\mathrm{Fe}}_{x}{\mathrm{Ti}}_{1\ensuremath{-}x}{\mathrm{O}}_{3}$. The results for various iron concentrations (50%, 6.25%, 3.70%, 3.125%, and 1.85%) corroborate very recent experimental findings.