Total energy local density functional electronic structure calculations versus volume were performed for TmSe. Our calculated ground state properties agree very well with experiment. Self-interaction corrections for the localized 4f-electrons are small. The mixed-valent transition is related to the closing of the gap between the f-band and the conduction d-band.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics