Authors Referees APS Members |
December 2007, to be published in Physical Review B15
\textit{Ab initio} study of SrFe$_{x}$Ti$_{1-x}$O$_{3}$: Jahn-Teller distortion
and electronic structure
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 HF-DFT approach with B3PW exchange-correlation functional enables a quantitative description of the experimentally found Jahn-Teller distortion in SrFe$_{x}$Ti$_{1-x}$O$_{3}$. The results for various iron concentrations (50, 6.25, 3.70, 3.125 and 1.85\%) corroborate very recent experimental findings. © 2008 The American Physical Society.
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