Superconductivity origin of PdTe and pressure effect: Insights from first-principles investigation

• Three-dimensional character and strong vibrational coupling have been revealed.
• Calculated logarithmically averaged frequency, Debye temperature and electron-phonon coupling constant agree well with experimental values.
• Superconductivity of PdTe originate from phonon-mediated attraction.
• The transition temperature of PdTe decreases with increasing of pressure.

The phonon spectra and electron-phonon interaction properties of hexagonal superconductor PdTe are studied systematically for the first time by density functional perturbation theory (DFPT). We present phonon dispersion with non-negative frequency in the whole Brillouin zone and reveal its three-dimensional character and strong vibrational coupling from both electronic and lattice dynamic viewpoint. First-principles calculation of logarithmically averaged frequency, Debye temperature, electron-phonon coupling constant and transition temperature Tc agree well with experimental values. It is definitely believed superconductivity of PdTe originates from isotropical nonlocal electron-phonon interaction. Moreover, Unlike FeTe, the transition temperature of PdTe decreases with increasing of pressure.

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