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research article

Ab Initio Electron-Phonon Interactions in Correlated Electron Systems

Zhou, Jin-Jian
•
Park, Jinsoo
•
Timrov, Iurii  
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September 16, 2021
Physical Review Letters

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 Frohlich 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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Type
research article
DOI
10.1103/PhysRevLett.127.126404
Web of Science ID

WOS:000704665000008

Author(s)
Zhou, Jin-Jian
Park, Jinsoo
Timrov, Iurii  
Floris, Andrea
Cococcioni, Matteo  
Marzari, Nicola  
Bernardi, Marco
Date Issued

2021-09-16

Publisher

AMER PHYSICAL SOC

Published in
Physical Review Letters
Volume

127

Issue

12

Article Number

126404

Subjects

Physics, Multidisciplinary

•

Physics

•

pseudopotentials

•

oxide

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
October 23, 2021
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/182502
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