Divalent Cation Doping into SrTiO for Enhancing the Photocatalytic Performance of Water Splitting.

Perovskite SrTiO (STO) is a widely used semiconductor photocatalyst whose photocatalytic activity is significantly influenced by cation doping. In this work, we explore effective divalent dopants to improve the photocatalytic performance of water splitting through both theoretical and experimental approaches. First-principles calculations suggest that divalent Mg and Zn are promising dopants replacing Ti sites of STO to help mitigate charge recombination processes associated with defect levels caused by oxygen vacancies.

Understanding and optimization of hard magnetic compounds from first principles.

First-principles calculation based on density functional theory is a powerful tool for understanding and designing magnetic materials. It enables us to quantitatively describe magnetic properties and structural stability, although further methodological developments for the treatment of strongly correlated 4f electrons and finite-temperature magnetism are needed. Here, we review recent developments of computational schemes for rare-earth magnet compounds, and summarize our theoretical studies on NdFeB and Fe-type compounds.