Jin-Jian Zhou^1,2, Jinsoo Park², Iurii Timrov³, Andrea Floris⁴, Matteo Cococcioni⁵, Nicola Marzari³, Marco Bernardi^2*

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.

Materials Cloud sections using this data

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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"

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External references

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