2-ELECTRON STATES IN BA0.6K0.4BIO3 VIA DISCRETIZED PATH-INTEGRAL MOLECULAR-DYNAMICS

Authors
LEE CY DEYMIER PA
Citation
Cy. Lee et Pa. Deymier, 2-ELECTRON STATES IN BA0.6K0.4BIO3 VIA DISCRETIZED PATH-INTEGRAL MOLECULAR-DYNAMICS, Solid state communications, 102(9), 1997, pp. 653-657
Citations number
10
Categorie Soggetti
Physics, Condensed Matter
Journal title
Solid state communications → ACNP
ISSN journal
00381098
Volume
102
Issue
9
Year of publication
1997
Pages
653 - 657
Database
ISI
SICI code
0038-1098(1997)102:9<653:2SIBVD>2.0.ZU;2-N
Abstract
We report for the calculation of the electronic singlet and triplet st ates in Ba0.6K0.4BiO3 by a discretized path integral molecular dynamic s which includes quantum indistinguishability. We show that two nonpol arized electrons form a bound complex within a single Bi ion. Two pola rized electrons are located on different Bi sites. The singlet-triplet splitting is found to be similar to 0.6 eV. (C) 1997 Published by Els evier Science, Ltd.