DFTBephy: A DFTB-based approach for electron–phonon coupling calculations
Research output: Contribution to journal › Research article › Contributed › peer-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 language | English |
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Pages (from-to) | 1231-1239 |
Number of pages | 9 |
Journal | Journal of computational electronics |
Volume | 22 |
Issue number | 5 |
Publication status | Published - 29 Apr 2023 |
Peer-reviewed | Yes |
External IDs
Scopus | 85153891401 |
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WOS | 000978564100002 |
ORCID | /0000-0002-2580-0560/work/142241719 |
Mendeley | 4b0614d3-540b-30f0-a227-0b3ff0c4ac30 |
Keywords
Research priority areas of TU Dresden
DFG Classification of Subject Areas according to Review Boards
- Theoretical Chemistry: Molecules, Materials, Surfaces
- Theoretical Chemistry: Electron Structure, Dynamics, Simulation
- Theoretical Condensed Matter Physics
- Statistical Physics, Soft Matter, Biological Physics, Nonlinear Dynamics
- Thermodynamics and Kinetics as well as Properties of Phases and Microstructure of Materials
- Biomaterials
- Computer-aided Material Design and Simulation of Material Behaviour from Atomistic to Microscopic Scale
- Synthesis and Properties of Functional Materials
- Experimental Condensed Matter Physics
- Physical Chemistry of Molecules, Liquids and Interfaces, Biophysical Chemistry
Subject groups, research areas, subject areas according to Destatis
- Optoelectronics
- Micro- and Nanoelectronics
- Theoretical Physics
- Sensors and Measurement Technology
- Software Technology
- Solid State Physics
- Materials Science
- Virology
- Materials Physics
- Forensic Medicine
- Library Science (general)
- Biomedical Engineering
- Building Materials Technology
- Environmental Engineering (incl. Recycling)
Sustainable Development Goals
- SDG 17 - Partnerships for the Goals
- SDG 7 - Affordable and Clean Energy
- SDG 6 - Clean Water and Sanitation
- SDG 9 - Industry, Innovation, and Infrastructure
- SDG 15 - Life on Land
- SDG 5 - Gender Equality
- SDG 1 - No Poverty
- SDG 11 - Sustainable Cities and Communities
- SDG 13 - Climate Action
- SDG 3 - Good Health and Well-being
- SDG 12 - Responsible Consumption and Production
ASJC Scopus subject areas
Keywords
- Boltzmann transport, DFTB, Electron–phonon couplings, Relaxation times, Dftb, Electron-phonon couplings