Lithium trapping by excess oxygen in WO3: A first-principles study

Authors
de Wijs, GA de Groot, RA
Citation
Ga. De Wijs et Ra. De Groot, Lithium trapping by excess oxygen in WO3: A first-principles study, PHYS REV B, 62(3), 2000, pp. 1508-1511
Citations number
24
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B
ISSN journal
01631829 → ACNP
Volume
62
Issue
3
Year of publication
2000
Pages
1508 - 1511
Database
ISI
SICI code
0163-1829(20000715)62:3<1508:LTBEOI>2.0.ZU;2-N
Abstract
The process of lithium trapping by excess oxygen atoms in both crystalline and amorphous WO3 is studied by first-principles calculations. In both mate rials, the excess oxygen is incorporated in the bonding network by a peroxi de-type bond. In both c-WO3 and a-WO3, breaking of this bond makes oxygen s tates available for the accommodation of the Li electrons. However, only in a-WO3 is this mechanism accompanied by a strong reduction in total energy as this material has the flexibility to accommodate (incorporate) the extra O2- ion.