Evaluation of first-principles Hubbard and Hund corrected DFT for defect formation energies in non-magnetic transition metal oxides.

ABSTRACT: Recent advances have shown that first-principles DFT+U techniques, such as DFT+U+J with parameters from linear response, are capable of high bandgap accuracy in transition metal oxides at a fraction of the computational cost of hybrid functionals. Extending the use of these functionals to defect calculations could save computational resources, but there is limited knowledge on whether such techniques are capable of reliably modelling defect energies. Furthermore, the use of separate U and J values for the same atomic species in different chemical environments, within the same system, can introduce significant errors into formation energy calculations. In this work, for ZrO₂, HfO₂, and TiO_2, we compare calculated defect pro

SUBMITTER: Lambert DS 

PROVIDER: S-EPMC11629077 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature