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Density functional simulation of carbon at the titanium site in perovskite barium titanate

Lookup NU author(s): Meaad Al-Hadidi, Professor Jon Goss, Professor Patrick Briddon, Raied Al-Hamadany, Mariam Ahmed, Dr Mark Rayson



This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).


The perovskite family includes many titanates which have been used in various applications. BaTiO3 is interesting due to its room-temperature ferroelectric properties and relative low toxicity. Organic precursors present during growth make carbon a potentially key impurity, which would subsequently impact upon the BaTiO3 properties. This paper presents a density function study of the structural and electronic properties of carbon substituting for Ti in rhombohedral BaTiO3. The local vibrational modes of the defect centre has been calculated and suggested as a possible route to experimental identification.

Publication metadata

Author(s): Al-Hadidi MS, Goss JP, Briddon PR, Al-Hamadany RA, Ahmed ME, Rayson MJ

Publication type: Conference Proceedings (inc. Abstract)

Publication status: Published

Conference Name: 12TH EUROPHYSICAL 12th Europhysical Conference on Defects in Insulating Materials (EURODIM 2014)

Year of Conference: 2015

Online publication date: 20/04/2015

Date deposited: 25/06/2015

Publisher: IOP Publishing


DOI: 10.1088/1757-899X/80/1/012002

Notes: 012002