Ab initio phase diagrams of Hf–O, Zr–O and Y–O: a comparative study

Abstract

We present phase diagrams of binary oxides, Hf–O, Zr–O and Y–O, obtained by ab initio evolutionary simulations, in order to explore possible metastable crystalline suboxide structures which could be quenched during the electroforming processes within the conductive filaments in stoichiometric HfO₂, ZrO₂ and Y₂O₃ host materials, in resistive switching devices.