Local-density approximation: Cohesion in the transition metals and s → d promotion in the transition-metal atoms
✍ Scribed by Watson, R. E.; Fernando, G. W.; Weinert, M.; Wang, Y. J.; Davenport, J. W.
- Book ID
- 126063678
- Publisher
- The American Physical Society
- Year
- 1991
- Tongue
- English
- Weight
- 344 KB
- Volume
- 43
- Category
- Article
- ISSN
- 1098-0121
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## Abstract The performance of a number of different implementations of density functional theory (DFT) for predicting the __s/d__ interconfigurational energies of the __3d__ transition metal cations is investigated. Systematic comparisons of computed results with experimental data indicate that gr
## Abstract Holthausen has recently provided a comprehensive study of density functional theory for calculating the s/d excitation energies of the 3d transition metal cations. This study did not include the effects of scalar relativistic effects, and we show here that the inclusion of scalar relati