Amorphous WO3: a first-principles approach
作者： G.A de Wijs , R.A de Groot
DOI: 10.1016/S0013-4686(01)00377-2
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摘要: Results of first-principles calculations on the structure and electronic amorphous WO3 are presented. The effect non-stoichiometry is investigated. In particular, we discuss pairing W5+ species in oxygen-deficient films resulting deep in-gap states its possible consequences for electrochromic coloration efficiency. To this end, make a connection with Raman experiments by calculating vibrational density from molecular-dynamics simulation. For W5+-W5+ stretch find low frequency mode at ~200 cm-1 which agrees well data. We also estimate stability isolated stoichiometric tungstentrioxide.
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