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Pis'ma v Zh. Èksper. Teoret. Fiz., 2012, Volume 95, Issue 2, Pages 72–75 (Mi jetpl2421)  

This article is cited in 5 scientific papers (total in 5 papers)

CONDENSED MATTER

Ab initio probing of the electronic band structure and Fermi surface of fluorine-doped WO$_3$ as a novel low-$T_C$ superconductor

I. R. Shein, A. L. Ivanovskii

Institute of Solid State Chemistry, Urals Branch of the Russian Academy of Sciences

Abstract: First-principles calculations were performed to investigate the electronic structure and the Fermi surface of the newly discovered low-temperature superconductor: fluorine-doped WO$_3$. We find that F doping provides the transition of the insulating tungsten trioxide into a metallic-like phase WO$_{3-x}$F$_x$, where the near-Fermi states are formed mainly from W $5d$ with admixture of O $2p$-orbitals. The cooperative effect of fluorine additives in WO$_3$ consists in change of electronic concentration as well as the lattice constant. At probing their influence on the near-Fermi states separately, the dominant role of the electronic factor for the transition of tungsten oxyfluoride into superconducting state was established. The volume of the Fermi surface gradually increases with the increase of the doping. In the sequence WO$_3\to $WO$_{2.5}$F$_{0.5}$ the effective atomic charges of W and O ions decrease, but much less, than it is predicted within the idealized ionic model – owing to presence of the covalent interactions W–O and W–F.

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English version:
Journal of Experimental and Theoretical Physics Letters, 2012, 95:2, 66–69

Bibliographic databases:

Document Type: Article
Received: 16.11.2011
Revised: 02.12.2011
Language: English

Citation: I. R. Shein, A. L. Ivanovskii, “Ab initio probing of the electronic band structure and Fermi surface of fluorine-doped WO$_3$ as a novel low-$T_C$ superconductor”, Pis'ma v Zh. Èksper. Teoret. Fiz., 95:2 (2012), 72–75; JETP Letters, 95:2 (2012), 66–69

Citation in format AMSBIB
\Bibitem{SheIva12}
\by I.~R.~Shein, A.~L.~Ivanovskii
\paper Ab initio probing of the electronic band structure and Fermi surface of fluorine-doped WO$_3$ as a novel low-$T_C$ superconductor
\jour Pis'ma v Zh. \`Eksper. Teoret. Fiz.
\yr 2012
\vol 95
\issue 2
\pages 72--75
\mathnet{http://mi.mathnet.ru/jetpl2421}
\elib{http://elibrary.ru/item.asp?id=17706694}
\transl
\jour JETP Letters
\yr 2012
\vol 95
\issue 2
\pages 66--69
\crossref{https://doi.org/10.1134/S0021364012020099}
\isi{http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&DestLinkType=FullRecord&DestApp=ALL_WOS&KeyUT=000302236200003}
\elib{http://elibrary.ru/item.asp?id=17981304}
\scopus{http://www.scopus.com/record/display.url?origin=inward&eid=2-s2.0-84859046066}


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    Citing articles on Google Scholar: Russian citations, English citations
    Related articles on Google Scholar: Russian articles, English articles

    This publication is cited in the following articles:
    1. JETP Letters, 96:12 (2012), 769–774  mathnet  crossref  isi  elib
    2. Shein I.R., Ivanovskii A.L., “Effect of Fluorine, Nitrogen, and Carbon Impurities on the Electronic and Magnetic Properties of Wo3”, Semiconductors, 47:6 (2013), 740–744  crossref  adsnasa  isi  elib  scopus
    3. Shein I.R., Ivanovskii A.L., “Ab Initio Probing of Magnetic and Electronic Properties of Monoclinic Epsilon-Wo3 Doped with 3D Transition Metals Within Gga and Gga Plus U”, J. Supercond. Nov. Magn, 26:7 (2013), 2343–2346  crossref  isi  elib  scopus
    4. Haldolaarachchige N., Gibson Q., Krizan J., Cava R.J., “Superconducting Properties of the Kxwo3 Tetragonal Tungsten Bronze and the Superconducting Phase Diagram of the Tungsten Bronze Family”, Phys. Rev. B, 89:10 (2014), 104520  crossref  adsnasa  isi  elib  scopus
    5. Mansouri M., Mahmoodi T., “Ab Initio Investigation on the Effect of Transition Metals Doping and Vacancies in Wo3”, Acta Phys. Pol. A, 129:1 (2016), 8–14  crossref  isi  elib  scopus
  •       Pis'ma v Zhurnal ksperimental'noi i Teoreticheskoi Fiziki
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