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Ab initio electron-phonon interactions in correlated electron systems

Jin-Jian Zhou1,2, Jinsoo Park2, Iurii Timrov3, Andrea Floris4, Matteo Cococcioni5, Nicola Marzari3, Marco Bernardi2*

1 School of Physics, Beijing Institute of Technology, Beijing 100081, China

2 Department of Applied Physics and Materials Science, California Institute of Technology, Pasadena, CA 91125, USA

3 Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

4 School of Chemistry, University of Lincoln, Brayford Pool, Lincoln LN6 7TS, United Kingdom

5 Department of Physics, University of Pavia, Via A. Bassi 6, I-27100 Pavia, Italy

* Corresponding authors emails: bmarco@caltech.edu
DOI10.24435/materialscloud:jt-32 [version v1]

Publication date: Aug 30, 2021

How to cite this record

Jin-Jian Zhou, Jinsoo Park, Iurii Timrov, Andrea Floris, Matteo Cococcioni, Nicola Marzari, Marco Bernardi, Ab initio electron-phonon interactions in correlated electron systems, Materials Cloud Archive 2021.141 (2021), doi: 10.24435/materialscloud:jt-32.

Description

Electron-phonon (e-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and metal-insulator transitions. First-principles approaches enable accurate calculations of e-ph interactions in a wide range of solids. However, they remain an open challenge in correlated electron systems (CES), where density functional theory often fails to describe the ground state. Therefore reliable e-ph calculations remain out of reach for many transition metal oxides, high-temperature superconductors, Mott insulators, planetary materials, and multiferroics. Here we show first-principles calculations of e-ph interactions in CES, using the framework of Hubbard-corrected density functional theory (DFT+U) and its linear response extension (DFPT+U), which can describe the electronic structure and lattice dynamics of many CES. We showcase the accuracy of this approach for a prototypical Mott system, CoO, carrying out a detailed investigation of its e-ph interactions and electron spectral functions. While standard DFPT gives unphysically divergent and short-ranged e-ph interactions, DFPT+U is shown to remove the divergences and properly account for the long-range Fröhlich interaction, allowing us to model polaron effects in a Mott insulator. Our work establishes a broadly applicable and affordable approach for quantitative studies of e-ph interactions in CES, a novel theoretical tool to interpret experiments in this broad class of materials.

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File name Size Description
eph_CES.tar.gz
MD5md5:8aa4ee5ab5a2c18008350d4c005bf7a7
95.7 MiB Collection of all files which were used to produce the data of the paper: input files, output files, references to codes which were used, etc.
README.txt
MD5md5:ce8c4846e6626369111c71c661817613
8.8 KiB The README.txt file describes the content of the compressed file "eph_CES.tar.gz"

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.

External references

Preprint (Preprint where the data is discussed)
Journal reference (Paper where the data is discussed)
J. J. Zhou, J. Park, I. Timrov, A. Floris, M. Cococcioni, N. Marzari, and M. Bernardi, Phys. Rev. Lett. (accepted)

Keywords

Transition-metal oxides DFT+U Wannier function methods Electron-phonon coupling First-principles calculations Lattice dynamics Phonons Polarons NSF JCAP DOE KFAS AFOSR NFFA SNSF MARVEL EPSRC NERSC H2020

Version history:

2021.141 (version v1) [This version] Aug 30, 2021 DOI10.24435/materialscloud:jt-32