First-principles simulation of electron transport and thermoelectric property of materials, including electron-phonon scattering, defect scattering, and phonon drag

We publish our code for electron transport and thermoelectric property calculations in solid state materials. This code is modified based on the EPW v4 code, originally from the open-source Quantum ESPRESSO suite (version 5.4.0), and is released under GNU General Public License. The original EPW v4 is developed by S. Poncé, E.R. Margine, C. Verdi, and, F. Giustino, initially released inside Quantum ESPRESSO in 2016. This modified version is dedicated to the simulation of electron-phonon transport properties in quantum materials. Specifically, it calculates the electron-phonon and electron-defect scattering rates and uses them as inputs in Boltzmann transport equation to obtain transport properties (e.g. electrical conductivity, mobility, Seebeck coefficient, thermoelectric power factor, and electronic thermal conductivity).

Identifier
Source https://archive.materialscloud.org/record/2020.106
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:518
Provenance
Creator Zhou, Jiawei; Liu, Te-Huan; Song, Qichen; Xu, Qian; Ding, Zhiwei; Liao, Bolin; Chen, Gang
Publisher Materials Cloud
Publication Year 2020
Rights info:eu-repo/semantics/openAccess; GNU General Public License v3.0 only https://spdx.org/licenses/GPL-3.0-only.html
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering