First-principles investigation of thermodynamics and electronic transitions in vacancy-ordered rare-earth perovskite nickelates

Devang Bhagat, Ranga Teja Pidathala, Badri Narayanan

Controlled introduction of oxygen vacancies offers an effective route to induce metal-to-insulator transition in strongly correlated rare-earth nickelates ($R$NiO${}_3$) at room temp…