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

M Al-Hadidi, JP Goss, PR Briddon, R AL-Hamadany, M Ahmed and MJ Rayson
IOP Conf. Series: Materials Science and Engineering

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.

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