Ferroelectric-monolayer reconstruction of the SrTiO3 (100) surface.

Abstract

Computer simulations of the two (100) surfaces of cubic SrTi${\mathrm{O}}_{3}$ show that the top layer of the SrO-terminated surface reconstructs to a ferroelectric-monolayer phase while the Ti${\mathrm{O}}_{2}$-terminated surface remains bulklike. This behavior is shown to arise from a delicate crystal-environment sensitive competition between the long-range Coulomb and the short-range repulsive interactions.