Influence of hydrogen on electron-phonon coupling and intrinsic electrical resistivity in zirconium: A first-principles study

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This paper presents the first-principles calculation of the electron-phonon coupling and the temperature dependence of the intrinsic electrical resistivity of the zirconium-hydrogen system with various hydrogen concentrations. The nature of the anomalous decrease in the electrical resistivity of the Zr-H system with the increase of hydrogen concentration (at high concentrations of H/Zr>1.5) is studied. It is found that the hydrogen concentration where the resistivity starts to decrease is very close to the critical concentration of the δ-ϵ phase transition. It is shown that the tetragonal lattice distortion due to the δ-ϵ phase transition of the Zr-H system eliminates imaginary phonon frequencies and the strong electron-phonon coupling of the δ phase and, as a result, leads to the reduction of the electrical resistivity of the Zr-H system at a high hydrogen concentration.

Original languageEnglish
Article number205152
JournalPhysical Review B
Issue number20
Publication statusPublished - 28 May 2019


ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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