First principles study of oxygen vacancy states in monoclinic ZrO2: Interpretation of conduction characteristics

Abstract

We perform first-principles calculation of monoclinic ZrO2 with oxygen vacancies by using a hybrid functional method to obtain band gap and corresponding energy levels of vacancy states with different charges or coordination numbers. The result agrees well with experimentally measured value. Based on the calculations, explanation for the conduction characteristics which is dependent on applied electric field in monoclinic ZrO2 volume is given.