First-principles investigation of the elastic, photocatalytic and ferroelectric properties of LiNbO3-type LiSbO3 under high pressure

Abstract The recently synthesized LiSbO3 with LiNbO3 structure is a new ferroelectric oxide. The elastic coefficient, electronic structure, and ferroelectric properties of LiSbO3 under different pressures are calculated by the first-principles method. The calculated results show that the mechanical and ferroelectric properties of LiSbO3 could be improved by high pressure. The calculated phonon state density and the potential energy curve of the atomic motion path indicate that the ferroelectric distortion in LiSbO3 is closely related to the interaction of Li-O atoms. At the same time, the edge position of LiSbO3 meets the conditions of photocatalytic hydrolysis to produce hydrogen. LiSbO3 is a potential, highly efficient ferroelectric photocatalytic material under ultraviolet light conditions.