Abstract
First-principles calculations were performed to investigate the influence of different boundary conditions on the two-dimensional electron gas (2-DEG) at the (0 0 1) LaAlO3/SrTiO3 (LAO/STO) interface. It was found that the LAO film can be polar or nonpolar, depending on the boundary conditions. When the LAO film is nonpolar, there always exist metallic states at the interface. A better confinement of 2-DEG and higher carrier density were revealed at the nonpolar LAO/STO interface. Moreover, the effect of surface reconstructions on the redistribution of 2-DEG was also discussed. Our findings provide an in-depth understanding of the origin of 2-DEG and also offer new opportunities to tailor the low-dimensional charge states by the atomic manipulation of the boundary conditions as well as the film thickness.
Published Version
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