Theory

This section contains a summary of the equations and brief description of the theory behind them. This information can also be found in the Phoebe manuscript, arXiv:2111.14999.

• Basic particle properties
  • Particle statistics
  • Specific heat
  • Density of States
  • Dirac delta approximations
  • Dynamical matrix
• Phonon BTE
  • Introduction to the BTE
  • Phonon scattering rates
  • Solutions of the phonon BTE
  • Wigner correction to phonon thermal conductivity
  • Thermal Viscosity
  • Symmetries of the BTE
• Electron BTE
  • Introduction to the BTE
  • Electron scattering rates
  • Symmetrization of the scattering matrix
  • Onsager coefficients
  • Solutions of the electron BTE
  • Wigner correction to the electron BTE
• Coupled BTE
  • Introduction
  • Transport predictions
  • Mesoscopic transport simulations
• Electron-Phonon Averaged (EPA) Method
  • Electronic Fourier interpolation
• Additional Computational Details
  • Wannier interpolation of band structure
  • Wannier interpolation of electron-phonon coupling
  • Computational details, Wannier90
  • Computational details, gauge fixing in Quantum ESPRESSO
  • Computational details, symmetries in Quantum ESPRESSO
  • Computational details, phonon symmetries