Ontology highlight
ABSTRACT:
SUBMITTER: Naveas N
PROVIDER: S-EPMC9941207 | biostudies-literature | 2023 Feb
REPOSITORIES: biostudies-literature
Naveas Nelson N Pulido Ruth R Marini Carlo C Hernández-Montelongo Jacobo J Silván Miguel Manso MM
iScience 20230124 2
Owing to the confined Fe-3d orbitals and self-interaction error of exchange-correlation functionals, approximate DFT fails to describe iron oxides electronic structure and magnetic properties accurately. Hybrid DFT or DFT + U can solve these problems, but the former is expensive, and the latter only considers on-site interactions. Here, we used DFT + U + V, a DFT + U extension including inter-site interactions, to simulate the structural, magnetic, and electronic properties, along with Fe and O ...[more]