Electron-phonon coupling in high-pressure Nb

John S. Tse, Zhiqiang Li, Kentaro Uehara, Yanming Ma, and Rajeev Ahuja
Phys. Rev. B 69, 132101 – Published 21 April 2004
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Abstract

The Fermi surface, phonon spectrum, and electron-phonon coupling parameter for metallic Nb under high pressure have been investigated with a full potential linearized augmented plane wave, linear muffin-tin orbital, and pseudopotential plane-wave methods. The results support the experimental observation of electronic topological transitions at 5 and 60 GPa. The lower pressure transition is related to a very subtle change in the topology of the Fermi surface as revealed in accurate calculations of the Hall coefficient. The transition at 60 GPa is identified with a change in the Fermi-surface topology due to the crossing of the electronic band along the ΓN (Σ) direction in the cubic Brillouin zone. The calculated electron-phonon coupling parameters are in qualitative agreement with those derived from high-pressure experiment.

  • Received 27 November 2003

DOI:https://doi.org/10.1103/PhysRevB.69.132101

©2004 American Physical Society

Authors & Affiliations

John S. Tse, Zhiqiang Li, Kentaro Uehara, and Yanming Ma*

  • Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, Ontario, Canada K1A 0R6

Rajeev Ahuja

  • Condensed Matter Physics Group, Department of Physics, University of Uppsala, Uppsala, Sweden

  • *Permanent address: National Lab of Superhard Materials, Jilin University, ChangChun 130012, People’s Republic of China.

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Issue

Vol. 69, Iss. 13 — 1 April 2004

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