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.
| Identifer | oai:union.ndltd.org:DRESDEN/oai:qucosa:de:qucosa:90988 |
| Date | 02 May 2024 |
| Creators | Croy, Alexander, Unsal, Elif, Biele, Robert, Pecchia, Alessandro |
| Publisher | Springer Science+Business Media B.V. |
| Source Sets | Hochschulschriftenserver (HSSS) der SLUB Dresden |
| Language | English |
| Detected Language | English |
| Type | info:eu-repo/semantics/publishedVersion, doc-type:article, info:eu-repo/semantics/article, doc-type:Text |
| Rights | info:eu-repo/semantics/openAccess |
| Relation | 1572-8137, 10.1007/s10825-023-02033-9, 10.5281/zenodo.7585145, info:eu-repo/grantAgreement/European Commission/H2020 | MSCA-ITN-ETN/813036//Bottom-Up generation of atomicalLy precise syntheTIc 2D MATerials for high performance in energy and Electronic applications – A multi-site innovative training action/ULTIMATE |
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