Toward a Consistent Prediction of Defect Chemistry in CeO₂.

ABSTRACT: Polarizable shell-model potentials are widely used for atomic-scale modeling of charged defects in solids using the Mott-Littleton approach and hybrid Quantum Mechanical/Molecular Mechanical (QM/MM) embedded-cluster techniques. However, at the pure MM level of theory, the calculated defect energetics may not satisfy the requirement of quantitative predictions and are limited to only certain charged states. Here, we proposed a novel interatomic potential development scheme that unifies the predictions of all relevant charged defects in CeO₂ based on the Mott-Littleton approach and QM/MM electronic-structure calculations. The predicted formation energies of oxygen vacancies accompanied by different excess electron localization patterns at the MM level of theory reach the accuracy

SUBMITTER: Zhang X 

PROVIDER: S-EPMC9835833 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature