Atomistic simulation and XAS investigation of Mn induced defects in Bi12TiO20

作者：Rezende Marcos V dos S; Santos Denise J; Jackson Robert A^*; Valerio Mario E G; Macedo Zelia S

来源：Journal of Solid State Chemistry, 2016, 238: 210-216.

DOI：10.1016/j.jssc.2016.03.029

• Doped bismuth titanate
• Charge transport mechanism
• Sillenite

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.

• 出版日期2016-6