The conductive path in HfO2： first principles study

The conductive path formed by the interstitial Ag or substitutional Ag in Hf02 was investigated by using the Vienna ab initio simulation package based on the DFT theory. The calculated results indicated that the ordering of interstitial Ag ions at special positions can form a conductive path, and it cannot form at other positions.The orientation dependence of this conductive path was then investigated. Various types of super cells are also built to study the rupture of the path, which corresponds to some possible ＂off＂ states.