First principle calculations of reduced-fireing processes of BaTiO₃ studied with first- principles calculations

Abstract

With a focus on defects formed from H atoms and oxygen vacancies in BaTiO₃, stability and stable valence states of complex defects are studied by using first-principle density-functional theory. In our findings, H atoms diffuse as protons H⁺ into interstitial sites in BaTiO₃, whereas these atoms when trapped at centers of V_O²⁺ sites convert to negatively ionized states H^-, which reduce the number of carrier electrons released from vacancies.