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The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations

Nakib Protik1*, Chunhua Li2, Miguel Prudena1, David Broido2, Pablo Ordejon1*

1 Catalan Institute of Nanoscience and Nanotechnology (ICN2), CSIC and BIST, Campus Bellaterra, 8193 Barcelona, Spain.

2 Department of Physics, Boston College, Chestnut Hill, Boston, MA 02467, USA.

* Corresponding authors emails: nakib.haider.protik@gmail.com, pablo.ordejon@icn2.cat
DOI10.24435/materialscloud:dr-rd [version v1]

Publication date: Feb 01, 2022

How to cite this record

Nakib Protik, Chunhua Li, Miguel Prudena, David Broido, Pablo Ordejon, The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations, Materials Cloud Archive 2022.18 (2022), doi: 10.24435/materialscloud:dr-rd.

Description

elphbolt is a modern Fortran (2018 standard) code for efficiently solving the coupled electron-phonon Boltzmann transport equations from first principles. Using results from density functional and density functional perturbation theory as inputs, it can calculate the effect of the non-equilibrium phonons on the electronic transport (phonon drag) and non-equilibrium electrons on the phononic transport (electron drag) in a fully self-consistent manner and obeying the constraints mandated by thermodynamics. It can calculate the lattice, charge, and thermoelectric transport coefficients for the temperature gradient and electric fields, and the effect of the mutual electron-phonon drag on these transport properties. The code fully exploits the symmetries of the crystal and the transport-active window to allow the sampling of extremely fine electron and phonon wave vector meshes required for accurately capturing the drag phenomena. The coarray feature of modern Fortran, which offers native and convenient support for parallelization, is utilized. The code is compact, readable, well-documented, and extensible by design.

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Files

File name Size Description
elphbolt_npjCompMat2022_data_for_MatCloud.zip
MD5md5:b9b2c8f68aab89c19154408114d8f6f1
12.6 KiB Data from which the transport coefficients plots in the manuscript have been generated. The README.txt file gives a description for each file.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

Keywords

electron-phonon coupling Boltzmann transport electron transport phonon transport ab initio thermoelectricity phonon drag electron drag INTERSECT

Version history:

2022.18 (version v1) [This version] Feb 01, 2022 DOI10.24435/materialscloud:dr-rd