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Band Gap in Magnetic Insulators from a Charge Transition Level Approach

[Image: see text] 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...

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Veröffentlicht in:J Chem Theory Comput
Hauptverfasser: Cipriano, Luis A., Di Liberto, Giovanni, Tosoni, Sergio, Pacchioni, Gianfranco
Format: Artigo
Sprache:Inglês
Veröffentlicht: American Chemical Society 2020
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC8007096/
https://ncbi.nlm.nih.gov/pubmed/32427487
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00134
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