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TitleDensity-functional studies of tungsten trioxide, tungsten bronzes, and related systems
Publication TypeJournal Article
Year of Publication2005
AuthorsIngham, B., Hendy S.C., Chong S.V., and Tallon J.L.
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume72
Issue7
Date Published2005
ISSN10980121 (ISSN)
AbstractTungsten trioxide adopts a variety of structures which can be intercalated with charged species to alter the electronic properties, thus forming "tungsten bronzes." Similar effects are observed upon removing oxygen from WO3. We present a computational study of cubic and hexagonal alkali bronzes and examine the effects on cell size and band structure as the size of the intercalated ion is increased. With the exception of hydrogen (which is predicted to be unstable as an intercalate), the behavior of the bronzes are relatively consistent. NaWO3 is the most stable of the cubic systems, although in the hexagonal system the larger ions are more stable. The band structures are identical, with the intercalated atom donating its single electron to the tungsten 5d valence band. A study of fractional doping in the NaxWO3 system (0≤x≤1) showed a linear variation in cell parameter and a systematic shift in the Fermi level into the conduction band. In the oxygen-deficient WO3-x system the Fermi level undergoes a sudden jump into the conduction band at around x=0.2. Lastly, three compounds of a layered WO4 α,ω- diaminoalkane hybrid series were studied and found to be insulating, with features in the band structure similar to those of the parent WO3 compound that relate well to experimental UV-visible spectroscopy results. © 2005 The American Physical Society.
URLhttp://www.scopus.com/inward/record.url?eid=2-s2.0-33749233505&partnerID=40&md5=d91a7416f383b9a0d92db1c3d361a543
DOI10.1103/PhysRevB.72.075109

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