Theoretical calculations on layered perovskites: implications for photocatalysis

Abstract

The application of first-principles calculations to the study of layered perovskites is reviewed here, with an emphasis on properties relevant to the use of these materials in photocatalysis. First, the accuracies of the theoretical methods in common use for the study of layered perovskites are compared. The main body of the article then reviews studies of the bulk atomic and electronic structures of pure and doped perovskites; first-principles thermodynamics studies; studies of surfaces and studies of adsorption on surfaces.