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The Surface Energy and Band Structure of gamma-WO3 Thin Films
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling.
2017 (English)In: Science of Advanced Materials, ISSN 1947-2935, E-ISSN 1947-2943, Vol. 9, no 3-4, p. 469-474Article in journal (Refereed) Published
Abstract [en]

By means of ab initio calculations we demonstrate sizable anisotropy in surface energy of the gamma-WO3 (001), (010) and (100) surfaces. The (001) surface has the smallest surface energy followed by the (010) and (100) surfaces. Their surface band structures are characterized by dispersion of bands near the gap region and by band-gap values similar to the ones of the bulk. The role of surface atoms in stabilizing the band gap is revealed. Variations in the position of the Fermi level are traced with respect to the different surface reconstructions.

Place, publisher, year, edition, pages
AMER SCIENTIFIC PUBLISHERS , 2017. Vol. 9, no 3-4, p. 469-474
Keywords [en]
WO3, Surface Reconstruction, Surface Energy, Band Structure
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-205489DOI: 10.1166/sam.2017.2323ISI: 000397862500030Scopus ID: 2-s2.0-85014151297OAI: oai:DiVA.org:kth-205489DiVA, id: diva2:1098532
Note

QC 20170524

Available from: 2017-05-24 Created: 2017-05-24 Last updated: 2017-05-24Bibliographically approved

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Skorodumova, Natalia V.
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