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Publication# Berry-phase theory of polar discontinuities at oxide-oxide interfaces

Abstract

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.

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Related concepts (2)

Density functional theory

Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.

Conservation law

In physics, a conservation law states that a particular measurable property of an isolated physical system does not change as the system evolves over time. Exact conservation laws include conservation of mass-energy, conservation of linear momentum, conservation of angular momentum, and conservation of electric charge. There are also many approximate conservation laws, which apply to such quantities as mass, parity, lepton number, baryon number, strangeness, hypercharge, etc.