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Based on recent advances in first-principles theory, we develop a generalmodel of the band offset at metal/ferroelectric interfaces. We show that,depending on the polarization of the film, a pathological regime might occurwhere the metallic carriers populate the energy bands of the insulator, makingit metallic. As the most common approximations of density functional theory areaffected by a systematic underestimation of the fundamental band gap ofinsulators, this scenario is likely to be an artifact of the simulation. Weprovide a number of rigorous criteria, together with extensive practicalexamples, to systematically identify this problematic situation in thecalculated electronic and structural properties of ferroelectric systems. Wediscuss our findings in the context of earlier literature studies, where theissues described in this work have often been overlooked. We also discussformal analogies to the physics of polarity compensation at LaAlO3/SrTiO3interfaces, and suggest promising avenues for future research.

Band alignment at metal/ferroelectric interfaces: insights and artifacts from first principles