Taku Onishi

A Theoretical Study on a Visible-Light Photo-Catalytic Activity in Carbon-Doped SrTiO3 Perovskite

Carbon-doping has been explored to enhance the visible-light photocatalytic activity in SrTiO3 perovskite. Here, we considered carbon anion (C2−)-doping at oxygen site, because no oxygen vacancy is then formed. From our density functional theory (DFT) calculations for carbon anion-doped cluster models, it was found that carbon anion-doping enhances the visible-light photocatalytic activity, realizing a stable crystal structure. Finally, we concluded that carbon anion-doped SrTiO3 is one of the best visible-light active photocatalysts.

A material design of a new high-performance ferroelectric. I. SrTiO2C perovskite

At room temperature, cubic SrTiO3 perovskite exhibits only paraelectric property, although ferroeletric properties appear in tetragonal BaTiO3 and PbTiO3. In this study, the new high-performance ferroelectric such as SrTiO2C perovskite was theoretically designed. Cluster model calculations based on hybrid density functional theory were performed to clarify a ferroelectric mechanism of SrTiO2C. It has been concluded that SrTiO2C can be utilised for a ferroelectric material of a high-speed memory, due to the extremely small polarisation-inversion energy.