Abstract:From the combination of quantitative electron-diffraction data with X-ray-and neutron-diffraction data (so-called three-beam experiment) the partial structure factors and pair correlation functions of amorphous sputter deposited W 28 O 72 were determined. On the basis of the experimental atomic distances and coordination numbers, and by comparison with crystalline WO 3 , a structural model was developed, which consists of twisted WO 6 octahedra. Reverse Monte Carlo simulation in accordance with the experimenta… Show more
“…Contrary, the scattering due to O atoms contributes more to than that of W atoms, because neutrons interact with the atomic nucleus. These distinct features, the relative amplitude, peak position and the line-shape in our calculated , and Q [ S ( Q )−1] patterns agree with previous data reported for stoichiometric W-based oxides from X-ray, electrons and neutron diffraction experiments 18 – 22 , and show a qualitative similarity to data for sub-stoichiometric W oxide 23 . Figure 3 Structure pair correlation functions.…”
Section: Resultssupporting
confidence: 90%
“…Thus, such model results are unrealistic since they do not take into account the contribution of distinct atomic environments to the total D ( R ) of a WO 3 . Structural characterizations of a WO 3 in terms of crystalline phases are ambiguous because the monoclinic/hexagonal WO 3 , and the W x O z -like Magnéli phases exhibit very analogous D ( R ) functions 23 . Because of the local-structural reconstruction at nonequivalent atomic environments, amorphous materials should display a distribution of interatomic distances, and lower average atomic coordination.…”
Solid state materials with crystalline order have been well-known and characterized for almost a century while the description of disordered materials still bears significant challenges. Among these are the atomic short-range order and electronic properties of amorphous transition metal oxides [aTMOs], that have emerged as novel multifunctional materials due to their optical switching properties and high-capacity to intercalate alkali metal ions at low voltages. For decades, research on aTMOs has dealt with technological optimization. However, it remains challenging to unveil their intricate atomic short-range order. Currently, no systematic and broadly applicable methods exist to assess atomic-size structure, and since electronic localization is structure-dependent, still there are not well-established optical and electronic mechanisms for modelling the properties of aTMOs. We present state-of-the-art systematic procedures involving theory and experiment in a self-consistent computational framework to unveil the atomic short-range order and its role for the electronic properties. The scheme is applied to amorphous tungsten trioxide aWO3, which is the most studied electrochromic aTMO in spite of its unidentified atomic-size structure. Our approach provides a one-to-one matching of experimental data and corresponding model structure from which electronic properties can be directly calculated in agreement with the electronic transitions observed in the XANES spectra.
“…Contrary, the scattering due to O atoms contributes more to than that of W atoms, because neutrons interact with the atomic nucleus. These distinct features, the relative amplitude, peak position and the line-shape in our calculated , and Q [ S ( Q )−1] patterns agree with previous data reported for stoichiometric W-based oxides from X-ray, electrons and neutron diffraction experiments 18 – 22 , and show a qualitative similarity to data for sub-stoichiometric W oxide 23 . Figure 3 Structure pair correlation functions.…”
Section: Resultssupporting
confidence: 90%
“…Thus, such model results are unrealistic since they do not take into account the contribution of distinct atomic environments to the total D ( R ) of a WO 3 . Structural characterizations of a WO 3 in terms of crystalline phases are ambiguous because the monoclinic/hexagonal WO 3 , and the W x O z -like Magnéli phases exhibit very analogous D ( R ) functions 23 . Because of the local-structural reconstruction at nonequivalent atomic environments, amorphous materials should display a distribution of interatomic distances, and lower average atomic coordination.…”
Solid state materials with crystalline order have been well-known and characterized for almost a century while the description of disordered materials still bears significant challenges. Among these are the atomic short-range order and electronic properties of amorphous transition metal oxides [aTMOs], that have emerged as novel multifunctional materials due to their optical switching properties and high-capacity to intercalate alkali metal ions at low voltages. For decades, research on aTMOs has dealt with technological optimization. However, it remains challenging to unveil their intricate atomic short-range order. Currently, no systematic and broadly applicable methods exist to assess atomic-size structure, and since electronic localization is structure-dependent, still there are not well-established optical and electronic mechanisms for modelling the properties of aTMOs. We present state-of-the-art systematic procedures involving theory and experiment in a self-consistent computational framework to unveil the atomic short-range order and its role for the electronic properties. The scheme is applied to amorphous tungsten trioxide aWO3, which is the most studied electrochromic aTMO in spite of its unidentified atomic-size structure. Our approach provides a one-to-one matching of experimental data and corresponding model structure from which electronic properties can be directly calculated in agreement with the electronic transitions observed in the XANES spectra.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
