Abstract
Self-consistent spin-polarized electronic-structure calculations for a seven-layer slab are carried out to find the positions of the highly localized 4f surface and bulk bands of Gd. The 4f states are treated as valence states along with s, p, and d orbitals. Both the occupied and unoccupied 4f bands shift down in energy with respect to the bulk bands. The calculated shifts with different approximations are compared with the photoemission and inverse photoemission data. The results based on local-density +U approximation are in very good agreement with the experimental shift of 0.4 eV for both the occupied and unoccupied states.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 4117-4119 |
| Number of pages | 3 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 55 |
| Issue number | 7 |
| DOIs | |
| State | Published - 1997 |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics