✦ LIBER ✦
A First-Principles Pseudopotential Model for the Strong Intrasite Interaction Applied to the 4f13 Configuration (Yb2O3)
✍ Scribed by F. Löpez-Aguilar; J. Costa-Quintana
- Book ID
- 104548479
- Publisher
- John Wiley and Sons
- Year
- 1984
- Tongue
- English
- Weight
- 594 KB
- Volume
- 123
- Category
- Article
- ISSN
- 0370-1972
No coin nor oath required. For personal study only.
✦ Synopsis
Abstract
The intrasite e—e interaction is included within the band structure model by means of a first principles pseudopotential method which is valid for integral and non integral configuration. The pseudopotential is applied to Yb~2~O~3~, appearing in the semiconducting phase when one takes into account the screened 4f—4f interaction. The conduction band after the metal—semiconductor transition corresponds to the fulfilled 4f shell and this seems clearly mixed with the p, d bands. Moreover, the mechanism is analyzed for the delocalization and spread of the 4f excited states.