First-Principles Calculations of Magnetite (Fe₃O₄) above the Verwey Temperature by Using Self-Consistent DFT + U + V.

ABSTRACT: In this report, we have used the DFT + U + V approach, an extension of the DFT + U approach that takes into account both on-site and intersite interactions, to simulate structural, magnetic, and electronic properties together with the Fe and O K-edge XAS spectra of Fe₃O₄ above the Verwey temperature (T_v). Moreover, we compared the simulated XAS spectra with experimental XAS data. We examined both orthogonalized and nonorthogonalized atomic orbital projectors and compared DFT + U + V to DFT, DFT + U, and HSE as a hybrid functional. It is noteworthy that, despite the widespread use of the same Hubbard U value for Fe_oct and Fe_tet at the DFT + U level in the literature, the HP

SUBMITTER: Naveas N 

PROVIDER: S-EPMC10720343 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature