Electron-Phonon Interactions Using the PAW Method and Wannier Functions

Abstract

We present an ab-initio density-functional-theory approach for calculating electron-phonon interactions within the projector augmented-wave method. The required electron-phonon matrix elements are defined as the second derivative of the one-electron energies in the PAW method. As the PAW method leads to a generalized eigenvalue problem, the resulting electron-phonon matrix elements lack some symmetries that are usually present for simple eigenvalue problems and all-electron formulations. We discuss the relation between our definition of the electron-phonon matrix element and other formulations. To allow for efficient evaluation of physical properties, we introduce a Wannier-interpolation scheme, again adapted to generalized eigenvalue problems. To explore the method's numerical characteristics, the temperature-dependent band-gap renormalization of diamond is calculated and compared with previous publications. Furthermore, we apply the method to selected binary compounds and show that the obtained zero-point renormalizations agree well with other values found in literature and experiments.

References in corpus (19)

• Phonons and related properties of extended systems from density-functional perturbation theory
• Maximally-localized generalized Wannier functions for composite energy bands
• Maximally localized Wannier functions: Theory and applications
• Electron-phonon interactions from first principles
• Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: application to platinum and palladium hydrides
• Fröhlich electron-phonon vertex from first principles
• One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization
• Wannier interpolation of the electron-phonon matrix elements in polar semiconductors: Polar-optical coupling in GaAs
• Lattice dynamics and electron-phonon coupling calculations using non-diagonal supercells
• Adiabatic and non-adiabatic phonon dispersion in a Wannier function approach
• Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure
• Comparing electron-phonon coupling strength in diamond, silicon and silicon carbide: First-principles study
• The refractive index and electronic gap of water and ice increase with increasing pressure
• Electron-Phonon Coupling and the Metalization of Solid Helium at Terapascal Pressures
• Room temperature dynamic correlation between methylammonium molecules in lead-iodine based perovskites: An ab-initio molecular dynamics perspective
• Vibrational averages along thermal lines
• Electron-electron and electron-phonon correlation effects on the finite temperature electronic and optical properties of zb-GaN
• Ab Initio Electron-Phonon Interactions Using Atomic Orbital Wavefunctions
• Charge self-consistent many-body corrections using optimized projected localized orbitals

Cited by in corpus (14)

• Nonrad: Computing Nonradiative Capture Coefficients from First Principles
• Deep-learning density functional perturbation theory
• Local embedding of Coupled Cluster theory into the Random Phase Approximation using plane-waves
• Zero-point Renormalization of the Band Gap of Semiconductors and Insulators Using the PAW Method
• The Wannier Function Software Ecosystem for Materials Simulations
• Machine learning density functionals from the random-phase approximation
• Verification and Validation of zero-point electron-phonon renormalization of the bandgap, mass enhancement, and spectral functions
• Magnetism-Enhanced Strong Electron-Phonon Coupling in Infinite-Layer Nickelate
• Accurate Electron-phonon Interactions from Advanced Density Functional Theory
• Phonon spectra, quantum geometry, and the Goldstone theorem
• Exploring the Convergence and Properties of Intrinsic Bond Orbitals in Solids
• Optical representation of thermal nuclear fluctuation effect on band-gap renormalization
• Generalized deformation potential and machine-learning approaches for electron-phonon coupling and thermoelectric transport in semiconductors
• Hubbard-$U$-corrected electron-phonon interactions in strongly correlated materials via the finite-displacement method