First-principles calculation of the band offset at BaO/BaTiO${}_3$ and SrO/SrTiO${}_3$ interfaces

Javier Junquera, Magali Zimmer, Pablo Ordejon +1

We report first-principles density-functional pseudopotential calculations on the atomic structures, electronic properties, and band offsets of BaO/BaTiO${}_3$ and SrO/SrTiO${}_3$ nano…