DFTBephy: A DFTB-based approach for electron–phonon coupling calculations

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

Abstract

The calculation of the electron–phonon coupling from first principles is computationally very challenging and remains mostly out of reach for systems with a large number of atoms. Semi-empirical methods, like density functional tight binding (DFTB), provide a framework for obtaining quantitative results at moderate computational costs. Herein, we present a new method based on the DFTB approach for computing electron–phonon couplings and relaxation times. It interfaces with phonopy for vibrational modes and dftb+ to calculate transport properties. We derive the electron–phonon coupling within a non-orthogonal tight-binding framework and apply them to graphene as a test case.

Details

Original languageEnglish
Pages (from-to)1231-1239
Number of pages9
JournalJournal of computational electronics
Volume22
Issue number5
Publication statusPublished - 29 Apr 2023
Peer-reviewedYes

External IDs

Scopus 85153891401
WOS 000978564100002
ORCID /0000-0002-2580-0560/work/142241719
Mendeley 4b0614d3-540b-30f0-a227-0b3ff0c4ac30

Keywords

Keywords

  • Boltzmann transport, DFTB, Electron–phonon couplings, Relaxation times, Dftb, Electron-phonon couplings