Density functional theory of superconductivity in doped tungsten oxides

Pellegrini, C.; Glawe, H.; Sanna, A.

doi:10.1103/PhysRevMaterials.3.064804

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Density functional theory of superconductivity in doped tungsten oxides

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Glawe, H.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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Citation

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.

Cite as: https://hdl.handle.net/21.11116/0000-0004-46D1-1

Abstract

We apply density functional theory for superconductors (SCDFT) to doped tungsten oxide in three forms: electrostatically doped WO₃, perovskite WO_3−xF_x, and hexagonal Cs_xWO₃. We achieve a consistent picture in which the experimental superconducting transition temperature T_c is reproduced, and superconductivity is understood as a weak-coupling state sustained by soft vibrational modes of the WO₆ octahedra. SCDFT simulations of Cs_xWO₃ allow us to explain the anomalous T_c behavior observed in most tungsten bronzes, where T_c 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 T_c is strongly reduced.