DFT+DMFT calculations on paramagnetic NiO and CoO show that rock-salt versus zincblende ligand fields and varying U, plus oxygen correlations via SIC, produce distinct effects on spectral functions.
Consistent LDA’ + DMFT approach to the electronic structure of transition metal oxides: Charge transfer insulators and correlated metals
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Influence of ligand field and correlation on the electronic structure of NiO and CoO from DFT+DMFT calculations
DFT+DMFT calculations on paramagnetic NiO and CoO show that rock-salt versus zincblende ligand fields and varying U, plus oxygen correlations via SIC, produce distinct effects on spectral functions.