Silva, Luis F. daM'Peko, Jean-ClaudeAndres, JuanBeltran, ArmandoGracia, LourdesBernardi, Maria I. B.Mesquita, Alexandre [UNESP]Antonelli, EduardoMoreira, Mario L.Mastelaro, Valmor R.2014-12-032014-12-032014-03-06Journal Of Physical Chemistry C. Washington: Amer Chemical Soc, v. 118, n. 9, p. 4930-4940, 2014.1932-7447http://hdl.handle.net/11449/111747This paper reports an experimental and theoretical investigation of the effects of adding Fe to the perovskite strontium titanate SrTiO3. The effects include changes in the short-order range structure as well as in the electronic and electrical properties. X-ray diffraction analysis reveals that the SrTi1-xFexO3 network shrinks with increasing Fe content, while X-ray absorption spectroscopy measurements of the Ti and Fe K-edge revealed the presence of some under-coordinated TiO5 units created because of the partial replacement of Fe3+ ions in the Ti4+. site. UV-visible absorption spectra indicated a reduction in optical gap with increasing Fe content. The electronic structure and spin densities of STFO with x = 0, 0.0625, 0.125, 0.5, and 1 are calculated by the OFT method at the B3LYP computational level, showing a Jahn-Teller distortion of O atoms surrounding the Fe as well as the formation of under-coordinated TiO5 units. From the electrical viewpoint, the results show that STFO is a mixed (ionic and electronic) conductor and that the electronic contribution becomes dominant with increasing Fe content.4930-4940engArtigo10.1021/jp408839qWOS:000332756000040Acesso restrito