First principles investigation of charge transition levels in monoclinic, orthorhombic, tetragonal, and cubic crystallographic phases of HfO₂

A first-principles study of native point defects in monoclinic, cubic, two different tetragonal, and five orthorhombic phases hafnia (HfO2) is presented. They include vacancy tri-coordinated tetra-coordinated oxygen, metal vacancy, interstitial metal, oxygen. Defect formation energy, trap depth, relaxation energy upon optical excitation are listed. The depth oxygen vacancies shows little variation among compared to other defects. Results the against measurements found have reasonable agreement.