(LaTiO$_3$)$_n$/(LaVO$_3$)$_n$ as a model system for unconventional charge transfer and polar metallicity

Abstract

At interfaces between oxide materials, lattice and electronic reconstructions always play important roles in exotic phenomena. In this study, the density functional theory and maximally localized Wannier functions are employed to investigate the (LaTiO$_3$)$_n$/(LaVO$_3$)$_n$ magnetic superlattices. The electron transfer from Ti$^{3+}$ to V$^{3+}$ is predicted, which violates the intuitive band alignment based on the electronic structures of LaTiO$_3$ and LaVO$_3$. Such unconventional charge transfer quenches the magnetism of LaTiO$_3$ layer mostly and leads to metal-insulator transition in the $n=1$ superlattice when the stacking orientation is altered. In addition, the compatibility among the polar structure, ferrimagnetism, and metallicity is predicted in the $n=2$ superlattice.