Magnetism and electronic structure of (001)- and (111)-oriented LaTiO3 bilayers sandwiched in LaScO3 barriers

Abstract

In this study, the magnetism and electronic structure of LaTiO3 bilayers along both the (001) and (111) orientations are calculated using the density functional theory. The band insulator LaScO3 is chosen as the barrier layer and substrate to obtain the isolating LaTiO3 bilayer. For both the (001)- and (111)-oriented cases, LaTiO3 demonstrates the G-type antiferromagnetism as the ground state, similar to the bulk material. However, the electronic structure is significantly changed. The occupied bands of Ti are much narrower in the (111) case, giving a nearly flat band. As a result, the exchange coupling between nearest-neighbor Ti ions is reformed in these superlattices, which will affect the Néel temperature significantly.