Two-electron states in Ba0.6K0.4BiO3 via discretized path integral molecular dynamics

C. Y. Lee, P. A. Deymier

Research output: Contribution to journalArticle

1 Scopus citations

Abstract

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 languageEnglish (US)
Pages (from-to)653-657
Number of pages5
JournalSolid State Communications
Volume102
Issue number9
DOIs
StatePublished - Jun 1997

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Materials Chemistry

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