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HL: Fachverband Halbleiterphysik
HL 23: Transport Properties
HL 23.9: Vortrag
Mittwoch, 11. März 2026, 11:45–12:00, POT/0051
Electron-phonon interactions in VASP — •Manuel Engel1, Henrique Miranda1, Atsushi Togo2, Laurent Chaput3, Martijn Marsman1, and Georg Kresse1,4 — 1VASP Software GmbH, Vienna, Austria — 2National Institute for Materials Science, Tsukuba, Japan — 3Lorraine University, Nancy, France — 4University of Vienna, Vienna, Austria
Understanding electron-phonon interactions with first-principles accuracy is essential for predicting temperature-dependent electronic properties in semiconductors and complex materials. In this work, we present new capabilities implemented in VASP that enable a fully ab initio treatment of electron-phonon coupling using the projector-augmented wave (PAW) method. These developments provide a consistent framework for evaluating band-gap renormalization, phonon-induced linewidths, and finite-temperature electronic transport properties within density functional theory.
Our approach combines perturbative electron-phonon matrix elements with dense Brillouin-zone sampling achieved through interpolation techniques compatible with PAW-based orbitals and higher-level density functionals. We demonstrate accurate predictions of zero-point and thermal band-gap shifts across a range of materials. In addition, we incorporate the electron-phonon scattering rates directly into Boltzmann transport calculations under relaxation-time approximations. This enables temperature-dependent mobilities and conductivities to be computed from first principles.
Keywords: electron-phonon; transport; VASP; band gap; phonons