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First-principles calculations based on density-functional theory in thepseudo-potential approach have been performed for the total energy, crystalstructure and cell polarization for SrTaO$_2$N/SrTiO$_3$ heterostructures.Different heterojunctions were analyzed in terms of the termination atoms atthe interface plane, and periodic or non-periodic stacking in the perpendiculardirection. The calculations show that the SrTaO$_2$N layer is compressed alongthe $ab$-plane, while the SrTiO$_3$ is elongated, thus favoring the formationof P4mm local environment on both sides of the interface, leading to netmacroscopic polarization. The analysis of the local polarization as a functionof the distance to the interface, for each individual unit cell was found todepend on the presence of a N or an O atom at the interface, and also on theasymmetric and not uniform $c$-axis deformation due to the induced strain inthe $ab$-plane. The resulting total polarization in the periodic array was $\approx 0.54$ C/m$^2$, which makes this type of arrangement suitable formicroelectronic applications.

First-Principles Study of the Ferroelectric Properties of SrTaO$_2$N/SrTiO$_3$ Interfaces