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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Insight into the Effects of Fe Addition on the Local Structure and Electronic Properties of SrTiO3

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Author(s):
da Silva, Luis F. [1] ; M'Peko, Jean-Claude [1] ; Andres, Juan [2] ; Beltran, Armando [2] ; Gracia, Lourdes [2] ; Bernardi, Maria I. B. [1] ; Mesquita, Alexandre [3] ; Antonelli, Eduardo [4] ; Moreira, Mario L. [5] ; Mastelaro, Valmor R. [1]
Total Authors: 10
Affiliation:
[1] Univ Sao Paulo, Inst Fis Sao Carlos, BR-13560970 Sao Paulo - Brazil
[2] Univ Jaume 1, Dept Quim Fis & Analit, E-12080 Castellon de La Plana - Spain
[3] Univ Estadual Paulista, UNESP, BR-15054000 Sao Paulo - Brazil
[4] Univ Fed Sao Paulo, UNIFESP, BR-12231280 Sao Paulo - Brazil
[5] Univ Fed Pelotas, BR-96160000 Pelotas, RS - Brazil
Total Affiliations: 5
Document type: Journal article
Source: Journal of Physical Chemistry C; v. 118, n. 9, p. 4930-4940, MAR 6 2014.
Web of Science Citations: 29
Abstract

This 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. (AU)

FAPESP's process: 13/09573-3 - Synthesis and Characterization of the ZnO/SnO2 Heterostructures obtained by Hydrothermal Method: Gas Sensor Applications
Grantee:Luís Fernando da Silva
Support Opportunities: Scholarships in Brazil - Post-Doctoral