1208.0786 (Roland Gillen et al.)

Accurate screened exchange band structures for transition metal
monoxides MnO, FeO, CoO and NiO    [PDF]

Roland Gillen, John Robertson

We report calculations of the band structures and density of states of the four transition metal monoxides MnO, FeO, CoO and NiO using the hybrid density functional sX-LDA. Late transition metal oxides are prototypical examples of strongly correlated materials, which pose challenges for electronic structure methods. We compare our results with available experimental data and show that our calculations yield accurate predictions for the fundamental band gaps and valence bands of FeO, CoO and NiO. For MnO, the band gaps are underestimated, suggesting additional many-body effects that are not captured by our screened hybrid functional approach.

View original: http://arxiv.org/abs/1208.0786