dos S Rezende, MV, Santos, DJ, Jackson, RA, Valerio, M and Macedo, Z (2016) Atomistic simulation and XAS investigation of Mn induced defects in Bi12 TiO20. Journal of Solid State Chemistry, 238. 210 -216. ISSN 1095-726X

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This work reports an investigation of the valence and site occupancy of Mn dopants in Bi12TiO20 (BTO: Mn) host using X-ray Absorption (XAS) and atomistic simulation techniques based on energy minimisation. X-ray Absorption Near Edge Structure (XANES) at the Mn K-edges gave typical results for Mn ions with mixed valences of 3+ and 4+. Extended X-ray Absorption Fine Structure (EXAFS) results indicated that Mn ions are probably substituted at Ti sites. Atomistic simulation was performed assuming the incorporation of Mn2+, Mn3+ and Mn4+ ions at either Bi3+ or Ti4+ sites, and the results were compared to XANES and EXAFS measurements. Electrical conductivity for pure and doped samples was used to evaluate the consistency of the proposed model.

Item Type: Article
Uncontrolled Keywords: Doped bismuth titanate, Charge transport mechanism, Sillenite
Subjects: Q Science > QD Chemistry
Divisions: Faculty of Natural Sciences > School of Physical and Geographical Sciences
Depositing User: Symplectic
Date Deposited: 15 Jun 2016 09:23
Last Modified: 15 Apr 2019 10:47

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