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The Surface Energy and Band Structure of gamma-WO3 Thin Films
Belarusian State Univ Informat & Radioelect, P Browka 6, Minsk 220013, Byelarus..
Belarusian State Univ Informat & Radioelect, P Browka 6, Minsk 220013, Byelarus..
Belarusian State Univ Informat & Radioelect, P Browka 6, Minsk 220013, Byelarus..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol KTH, Dept Mat & Engn, Multiscale Mat Modelling, SE-10044 Stockholm, Sweden..
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
Nano Technology Materials Engineering
Identifiers
URN: urn:nbn:se:uu:diva-320926DOI: 10.1166/sam.2017.2323ISI: 000397862500030OAI: oai:DiVA.org:uu-320926DiVA, id: diva2:1091603
Funder
Swedish Research CouncilAvailable from: 2017-04-27 Created: 2017-04-27 Last updated: 2017-04-27Bibliographically approved

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Skorodumova, Natalia V.

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