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.
DFT, L(S)DA, LDA+U, LDA+DMFT, …, whether we do approach to a proper description of optical response for strongly correlated systems?
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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.