We provide a first-principles consistent description of monoxides FeO, CoO and NiO, which reconciles their insulating ground state and strong magnetism. We work in the strongly correlated crystal-field approach for 3d electrons with forbidden charge fluctuations. From first-principles calculations w
A self-consistent energy band study of FeO, CoO and NiO
โ Scribed by A. Barry Kunz; G.T. Surratt
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 343 KB
- Volume
- 25
- Category
- Article
- ISSN
- 0038-1098
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X-ray photoelectron spectra of the 3s core lines of NiO, CoO, FeO and MnO obtained on high-quality single crystals are interpreted on the basis of an impurity-cluster configuration-interaction model where the exchange and the intra-atomic M-shell charge redistribution energies are evaluated ab initi
## Abstract The energy bands of sodium have been calculated by the augmentedโplane wave method and carried to selfโconsistency for both a nonโspinโdependent and spinโdependent potential. The results are compared with those of previous calculations and with experimental data. It was found that the e