We report for the calculation of the electronic singlet and triplet states in Ba0.6K0.4BiO3 by a discretized path integral molecular dynamics which includes quantum indistinguishability. We show that two nonpolarized electrons form a bound complex within a single Bi ion. Two polarized electrons are located on different Bi sites. The singlet-triplet splitting is found to be ∼0.6 eV.
|Original language||English (US)|
|Number of pages||5|
|Journal||Solid State Communications|
|Publication status||Published - Jun 1997|
ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics