In the framework of the modern theory of polarization, we rigorously establish the microscopic nature of the electric displacement field D. In particular, we show that the longitudinal component of D is preserved at a coherent and insulating interface. To motivate and elucidate our derivation, we use the example of LAO/STO interfaces and superlattices, where the validity of the above conservation law is not immediately obvious. Our results generalize the "locality principle" of constrained-D density-functional theory to the first-principles modeling of charge-mismatched systems.
Klaus Kern, Shai Mangel, Alessio Scavuzzo, Tobias Wollandt
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