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The surface energy and band structure of γWO3 thin films
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling. Uppsala University, Sweden.
2017 (English)In: Science of Advanced Materials, ISSN 1947-2935, E-ISSN 1947-2943, Vol. 9, no 3-4, 469-474 p.Article in journal (Refereed) Published
Abstract [en]

By means of ab initio calculations we demonstrate sizable anisotropy in surface energy of the γWO3 (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
American Scientific Publishers , 2017. Vol. 9, no 3-4, 469-474 p.
Keyword [en]
Band Structure, Surface Energy, Surface Reconstruction, WO3
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-207396DOI: 10.1166/sam.2017.2323Scopus ID: 2-s2.0-85014151297OAI: oai:DiVA.org:kth-207396DiVA: diva2:1106711
Note

QC 20170608

Available from: 2017-06-08 Created: 2017-06-08 Last updated: 2017-06-08Bibliographically approved

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