Phonon limited electronic transport in Pb

Area of Science:

• Condensed matter physics
• Computational materials science
• Quantum mechanics

Background:

• Electron-phonon interactions significantly influence material properties.
• Accurate computation of electronic transport requires sophisticated theoretical frameworks.
• Existing methods may not fully capture the nuances of electron-phonon coupling.

Purpose of the Study:

• To develop a fully ab initio scheme for calculating electronic transport properties.
• To investigate the role of electron-phonon interaction in electrical conductivity and thermopower.
• To analyze the Éliashberg spectral function and related parameters.

Main Methods:

• Utilizing a fully ab initio computational approach.
• Explicitly calculating the Éliashberg spectral function and coupling strength.
• Determining state-dependent linewidth and relaxation time (τ).

Main Results:

• A novel scheme for computing electrical conductivity (σ) and thermopower (S) is presented.
• State-dependent relaxation time (τ) was obtained and shown to be crucial.
• The necessity of τ was demonstrated for reproducing increased thermopower below the Debye temperature, excluding phonon-drag effects.

Conclusions:

• The developed ab initio scheme accurately computes electronic transport properties under electron-phonon interaction.
• State-dependent relaxation time is essential for accurate thermopower calculations.
• The scheme is versatile and applicable to more complex material systems.