Breakdown of the Arrhenius Law in Describing Vacancy Formation Energies: The Importance of Local Anharmonicity Revealed byAb initioThermodynamics

Point defects can significantly alter the behavior of solid-state materials, but a theoretically and experimentally consistent understanding of their formation energy has been lacking so far. Taking into account anharmonic lattice vibrations, a new state-of-the-art theoretical effort makes a very significant advance toward filling that gap and demonstrates a critical need to revise the official international point-defect database.