Band Gap in Magnetic Insulators from a Charge Transition Level Approach.

ABSTRACT: The theoretical description of the electronic structure of magnetic insulators and, in particular, of transition-metal oxides (TMOs), MnO, FeO, CoO, NiO, and CuO, poses several problems due to their highly correlated nature. Particularly challenging is the determination of the band gap. The most widely used approach is based on density functional theory (DFT) Kohn-Sham energy levels using self-interaction-corrected functionals (such as hybrid functionals). Here, we present a different approach based on the assumption that the band gap in some TMOs can have a partial Mott-Hubbard character and can be defined as the energy associated with the process M^m+(3dⁿ) + M^m+(3dⁿ) → M^(m+1)+(3d^n-1

SUBMITTER: Cipriano LA 

PROVIDER: S-EPMC8007096 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature