Frenkel pair formation energy for cubic Fe${}_3$O${}_4$ in DFT+U calculations

Abstract

Ab initio modelling of point defects in the cubic phase of magnetite faces two problems: the cubic structure becomes unstable below the Verwey temperature and there is no consensus on the electronic structure of the cubic phase (if there is a band gap, what type of symmetry of the wavefunction should be considered and how to describe strong electronic correlations). In this paper, we show that the comparison of the experimental data on the band gap and the Frenkel pair formation energy with the first-principles calculations allows to determine a consistent DFT+U model of cubic Fe${}_3$O${}_4$.

References in corpus (9)

• Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations
• Mechanism of the Verwey transition in magnetite
• Origin of the Verwey transition in magnetite: Group theory, electronic structure, and lattice dynamics study
• High-energy photoemission on Fe3O4: Small polaron physics and the Verwey transition
• Electronic structure of charge-ordered Fe3O4 from calculated optical, megneto-optical Kerr effect, and O K-edge x-ray absorption spectra
• Electronic phase separation: recent progress in the old problem
• Trimeron-phonon coupling in magnetite
• Ground-state structure, orbital ordering and metal-insulator transition in double-perovskite PrBaMn2O6
• Hubbard-corrected oxide formation enthalpies without adjustable parameters

Cited by in corpus (1)

• Trimeron ordering, bandgap and polaron hopping in magnetite