Density Functional Studies on the Atomistic Structure and Properties of Iron Oxides: A Parametric Study.

ABSTRACT: With the aim to find the best simulation routine to accurately predict the ground-state structures and properties of iron oxides (hematite, magnetite, and wustite) using density functional theory (DFT) with Hubbard-U correction, a significant amount of DFT calculations were conducted to investigate the influence of various simulation parameters (energy cutoff, K-point, U value, magnetization setting, smearing value, etc.) and pseudopotentials on the structures and properties of iron oxides. With optimized simulation parameters, the obtained equation of state, lattice constant, bulk moduli, and band gap is much closer to the experimental values compared with previous studies. Due to the strong coupling between the 2p orbital of O and the 3d orbital of Fe, it was found that Hubbard-U correct

SUBMITTER: Zhang S 

PROVIDER: S-EPMC9740064 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature