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

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.