Defect creation and Diffusion under electric fields from first-principles: the prototypical case of silicon dioxide

Abstract

In this paper we study the effect on the electric fields on the formation of bulk Frenkal Pairs and on the migration of oxygen interstitials, IO, and oxygen vacancies, VO, within the framework of Density Functional Theory and Modern Theory of Polarization. At typical OXRRAM field conditions, We show that a significant effect of the electric field is observed only for charged defect. Analyzing the polarization work, we found anomalously high polarization work, for the case of $\\mathbf{I}_{\\mathcal{O}}^{-2}$, with respect to the classical picture of the electric work of an isolated point charge. This large difference has to be ascribed to collective contributions coming from the environment.