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  Density functional theory of superconductivity in doped tungsten oxides

Pellegrini, C., Glawe, H., & Sanna, A. (2019). Density functional theory of superconductivity in doped tungsten oxides. Physical Review Materials, 3(6): 064804. doi:10.1103/PhysRevMaterials.3.064804.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0004-46D1-1 Version Permalink: http://hdl.handle.net/21.11116/0000-0004-8FC7-B
Genre: Journal Article

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PhysRevMaterials.3.064804.pdf (Publisher version), 2MB
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2019
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© American Physical Society

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 Creators:
Pellegrini, C.1, Author
Glawe, H.2, Author              
Sanna, A.1, Author
Affiliations:
1Max Planck Institute of Microstructure Physics, ou_persistent22              
2Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              

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 Abstract: We apply density functional theory for superconductors (SCDFT) to doped tungsten oxide in three forms: electrostatically doped WO3, perovskite WO3−xFx, and hexagonal CsxWO3. We achieve a consistent picture in which the experimental superconducting transition temperature Tc is reproduced, and superconductivity is understood as a weak-coupling state sustained by soft vibrational modes of the WO6 octahedra. SCDFT simulations of CsxWO3 allow us to explain the anomalous Tc behavior observed in most tungsten bronzes, where Tc decreases with increasing carrier density. Here, the opening of structural channels to host Cs atoms induces a softening of strongly coupled W-O modes. By increasing the Cs content, these modes are screened and Tc is strongly reduced.

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Language(s): eng - English
 Dates: 2019-03-222019-06-24
 Publication Status: Published online
 Pages: -
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1103/PhysRevMaterials.3.064804
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Title: Physical Review Materials
  Abbreviation : Phys. Rev. Mat.
Source Genre: Journal
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Publ. Info: College Park, MD : American Physical Society
Pages: - Volume / Issue: 3 (6) Sequence Number: 064804 Start / End Page: - Identifier: ISSN: 2475-9953
CoNE: https://pure.mpg.de/cone/journals/resource/2475-9953