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Accurate screened exchange band structures for the transition metal monoxides MnO, FeO, CoO and NiO.

Gillen, R and Robertson, J (2013) Accurate screened exchange band structures for the transition metal monoxides MnO, FeO, CoO and NiO. J Phys Condens Matter, 25. 165502-.

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Abstract

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 ('screened exchange local density approximation'). 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 generally yield accurate predictions for the fundamental band gaps and valence bands, in favourable agreement with previously reported theoretical studies. For MnO, the band gaps are still underestimated, suggesting additional many-body effects that are not captured by our screened hybrid functional approach.

Item Type: Article
Subjects: UNSPECIFIED
Divisions: UNSPECIFIED
Depositing User: Cron job
Date Deposited: 04 Feb 2015 22:04
Last Modified: 30 Mar 2015 01:24
DOI: 10.1088/0953-8984/25/16/165502