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Superconductivity in lithium under high pressure investigated with density functional and Eliashberg theory

Yansun Yao, J. S. Tse, K. Tanaka, F. Marsiglio, and Y. Ma
Phys. Rev. B 79, 054524 – Published 24 February 2009

Abstract

Structural phase transitions and superconducting properties in three phases (9R, fcc, and cI16) of solid Li are investigated using a pseudopotential plane-wave method based on density functional perturbation theory. In particular, it is shown that phonon softening is responsible for a pressure-induced fcccI16 transition as well as for a significant enhancement of electron-phonon coupling and superconducting transition temperature Tc preceding this structural transformation. The nature of superconductivity in the fcc and cI16 phases is examined by solving the Eliashberg equations with the spectral function α2F(ω) obtained from first-principles calculations and by evaluating the functional derivative δTc/δα2F(ω). The calculated Tc reaches a maximum at pressure close to the fcccI16 transition and is significantly reduced in the cI16 phase, in agreement with the trend observed experimentally. The variation in Tc as a function of pressure is explained in terms of the functional derivative and shifts of the spectral weight.

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  • Received 16 December 2008

DOI:https://doi.org/10.1103/PhysRevB.79.054524

©2009 American Physical Society

Authors & Affiliations

Yansun Yao1,2, J. S. Tse1,*, K. Tanaka1,†, F. Marsiglio3, and Y. Ma4

  • 1Department of Physics and Engineering Physics, University of Saskatchewan, 116 Science Place, Saskatoon, Saskatchewan, Canada S7N 5E2
  • 2Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, Ontario, Canada K1A 0R6
  • 3Department of Physics, University of Alberta, 11322-89 Avenue, Edmonton, Alberta, Canada T6G 2G7
  • 4National Laboratory of Superhard Materials, Jilin University, Changchun 130012, People’s Republic of China

  • *Corresponding author: John.Tse@usask.ca
  • Corresponding author: kat221@mail.usask.ca

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Issue

Vol. 79, Iss. 5 — 1 February 2009

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