Atomistic simulation and XAS investigation of Mn induced defects in Bi12 TiO20

Jackson

Abstract

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.

Citation

Jackson. (2016). Atomistic simulation and XAS investigation of Mn induced defects in Bi12 TiO20. Journal of Solid State Chemistry, 210 -216. https://doi.org/10.1016/j.jssc.2016.03.029

• Acceptance Date: Mar 18, 2016
• Publication Date: Mar 19, 2016
• Journal: Journal of Solid State Chemistry
• Print ISSN: 0022-4596
• Publisher: Elsevier
• Pages: 210 -216
• DOI: https://doi.org/10.1016/j.jssc.2016.03.029
• Keywords: Doped bismuth titanate, Charge transport mechanism, Sillenite
• Publisher URL: https://doi.org/10.1016/j.jssc.2016.03.029