Electron-Phonon Interaction Contribution to the Total Energy of Group IV Semiconductor Polymorphs: Evaluation and Implications.

ABSTRACT: In density functional theory (DFT)-based total energy studies, the van der Waals (vdW) and zero-point vibrational energy (ZPVE) correction terms are included to obtain energy differences between polymorphs. We propose and compute a new correction term to the total energy, due to electron-phonon interactions (EPI). We rely on Allen's general formalism, which goes beyond the quasi-harmonic approximation (QHA), to include the free energy contributions due to quasiparticle interactions. We show that, for semiconductors and insulators, the EPI contributions to the free energies of electrons and phonons are the corresponding zero-point energy contributions. Using an approximate version of Allen's formalism in combination with the Allen-Heine theory for EPI corrections, we calculate the zero-poin

SUBMITTER: Ramasimha Varma AV 

PROVIDER: S-EPMC10061527 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature