Disentangling the intricate atomic short-range order and electronic properties in amorphous transition metal oxides

Abstract 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 oxi...

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Autores principales:	C. A. Triana, C. Moyses Araujo, R. Ahuja, G. A. Niklasson, T. Edvinsson
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/18bb75e95a8c40d6b8267b99d10205e6
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spelling	oai:doaj.org-article:18bb75e95a8c40d6b8267b99d10205e62021-12-02T16:07:47ZDisentangling the intricate atomic short-range order and electronic properties in amorphous transition metal oxides10.1038/s41598-017-01151-22045-2322https://doaj.org/article/18bb75e95a8c40d6b8267b99d10205e62017-05-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-01151-2https://doaj.org/toc/2045-2322Abstract 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.C. A. TrianaC. Moyses AraujoR. AhujaG. A. NiklassonT. EdvinssonNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-12 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q C. A. Triana C. Moyses Araujo R. Ahuja G. A. Niklasson T. Edvinsson Disentangling the intricate atomic short-range order and electronic properties in amorphous transition metal oxides
description	Abstract 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.
format	article
author	C. A. Triana C. Moyses Araujo R. Ahuja G. A. Niklasson T. Edvinsson
author_facet	C. A. Triana C. Moyses Araujo R. Ahuja G. A. Niklasson T. Edvinsson
author_sort	C. A. Triana
title	Disentangling the intricate atomic short-range order and electronic properties in amorphous transition metal oxides
title_short	Disentangling the intricate atomic short-range order and electronic properties in amorphous transition metal oxides
title_full	Disentangling the intricate atomic short-range order and electronic properties in amorphous transition metal oxides
title_fullStr	Disentangling the intricate atomic short-range order and electronic properties in amorphous transition metal oxides
title_full_unstemmed	Disentangling the intricate atomic short-range order and electronic properties in amorphous transition metal oxides
title_sort	disentangling the intricate atomic short-range order and electronic properties in amorphous transition metal oxides
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/18bb75e95a8c40d6b8267b99d10205e6
work_keys_str_mv	AT catriana disentanglingtheintricateatomicshortrangeorderandelectronicpropertiesinamorphoustransitionmetaloxides AT cmoysesaraujo disentanglingtheintricateatomicshortrangeorderandelectronicpropertiesinamorphoustransitionmetaloxides AT rahuja disentanglingtheintricateatomicshortrangeorderandelectronicpropertiesinamorphoustransitionmetaloxides AT ganiklasson disentanglingtheintricateatomicshortrangeorderandelectronicpropertiesinamorphoustransitionmetaloxides AT tedvinsson disentanglingtheintricateatomicshortrangeorderandelectronicpropertiesinamorphoustransitionmetaloxides
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Disentangling the intricate atomic short-range order and electronic properties in amorphous transition metal oxides

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