Atomistic Simulation of Paratellurite α-TeO2 Crystal: I. Defects and Ionic Transport

The structure and defects of α-TeO2 paratellurite crystals have been studied using computer modeling. It has been shown that the preferred point defects in α-TeO2 are oxygen vacancies and interstitial oxygen ions. Oxygen vacancies can either be isolated or form complex clusters. It is energetically most favorable for interstitial oxygen ions to be located in channels that penetrate the paratellurite structure along the c axis. The origin of possible oxygen-ion transport in α-TeO2 is discussed.