Density-functional calculations for rare-earth atoms and ions
- Technische Universitaet Dresden, MPG-Arbeitsgruppe Elektronensysteme, D-01062 Dresden (Germany)
Relativistic local-spin-density (RLSD) and self-interaction-corrected (SIC) RLSD calculations were performed for the whole series of the rare-earth elements. Ionization potentials and radial expectation values with 4f wave functions were calculated. Improvement on nearly all quantities is found for SIC calculations. Comparison with other calculational methods shows that for a description of rare-earth elements SIC-RLSD competes well in accuracy with all of them, including the most accurate quantum-chemical approach. This is important since the SIC calculation has the advantage of being suited for a description of localized f states in solids with a comparatively moderate effort. {copyright} {ital 1997} {ital The American Physical Society}
- OSTI ID:
- 560698
- Journal Information:
- Physical Review, B: Condensed Matter, Vol. 55, Issue 15; Other Information: PBD: Apr 1997
- Country of Publication:
- United States
- Language:
- English
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