Journal Pre-proof Computer modelling of Bi 12 SiO 20 and Bi 4 Si 3 O 12 : Intrinsic defects and rare earth ion incorporation Marcos V. dos S Rezende, Carlos W.A. Paschoal, Mário E.G. Valerio, Robert A. Jackson PII: S0022-4596(20)30438-2 DOI: https://doi.org/10.1016/j.jssc.2020.121608 Reference: YJSSC 121608 To appear in: Journal of Solid State Chemistry Received Date: 15 June 2020 Revised Date: 22 July 2020 Accepted Date: 22 July 2020 Please cite this article as: M.V. dos S Rezende, C.W.A. Paschoal, Má.E.G. Valerio, R.A. Jackson, Computer modelling of Bi 12 SiO 20 and Bi 4 Si 3 O 12 : Intrinsic defects and rare earth ion incorporation, Journal of Solid State Chemistry (2020), doi: https://doi.org/10.1016/j.jssc.2020.121608. This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. © 2020 Published by Elsevier Inc.