First-principles theory of coloration of WO$_3$ upon charge insertion

Details First-principles theory of coloration of WO$_3$ upon charge insertion First-principles theory of coloration of WO$_3$ upon charge insertion

2009-01-27

arxiv.org/abs/0901.4167v1

Physics

Condensed Matter

Materials Science

11 pages

Scientific paper

We report first-principles investigations of the coloration of WO$_3$ upon charge insertion, using sodium tungsten bronze (Na$_x$WO$_3$) as a model system. Our results explain well the systematic color change of Na$_x$WO$_3$ from dark blue to violet, red-orange, and finally to golden-yellow as sodium concentration $x$ increases from 0.3 to unity. Proper accounts for both the interband and the intraband contributions to the optical response are found to be very important for a detailed understanding of the coloration mechanism in this system.

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