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Ab Initio Electron-Phonon Interactions in Correlated Electron Systems

Zhou, Jin-Jian and Park, Jinsoo and Timrov, Iurii and Floris, Andrea and Cococcioni, Matteo and Marzari, Nicola and Bernardi, Marco (2021) Ab Initio Electron-Phonon Interactions in Correlated Electron Systems. Physical Review Letters, 127 (12). Art. No. 126404. ISSN 0031-9007. doi:10.1103/PhysRevLett.127.126404.

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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.

Item Type:Article
Related URLs:
URLURL TypeDescription Paper
Zhou, Jin-Jian0000-0002-1182-9186
Park, Jinsoo0000-0002-1763-5788
Timrov, Iurii0000-0002-6531-9966
Floris, Andrea0000-0002-3160-6676
Cococcioni, Matteo0000-0002-1546-3513
Marzari, Nicola0000-0002-9764-0199
Bernardi, Marco0000-0001-7289-9666
Alternate Title:Electron-phonon interactions in transition metal oxides in the framework of DFT+U
Additional Information:© 2021 American Physical Society. Received 19 February 2021; accepted 12 August 2021; published 16 September 2021. Work at Caltech was supported by the National Science Foundation under Grant No. DMR-1750613. J.-J. Z. was supported by the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the U.S. Department of Energy under Award No. DESC0004993. J. P. acknowledges support by the Korea Foundation for Advanced Studies. M. B. was partially supported by the Air Force Office of Scientific Research through the Young Investigator Program Grant No. FA955018-1-0280. M. C., I. T., and N. M. acknowledge support from the EU-H2020 NFFA (Grant Agreement No. 654360). I. T. and N. M. also acknowledge support by the Swiss National Science Foundation (SNSF), through Grant No. 200021-179138, and its National Centre of Competence in Research (NCCR) MARVEL. A. F. thanks the UK’s HEC Materials Chemistry Consortium, funded by EPSRC (EP/L000202, EP/R029431). This research used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory, operated under Contract No. DE-AC02-05CH11231.
Funding AgencyGrant Number
Joint Center for Artificial Photosynthesis (JCAP)UNSPECIFIED
Department of Energy (DOE)DE-SC0004993
Korea Foundation for Advanced StudiesUNSPECIFIED
Air Force Office of Scientific Research (AFOSR)FA955018-1-0280
European Research Council (ERC)654360
Swiss National Science Foundation (SNSF)200021-179138
Engineering and Physical Sciences Research Council (EPSRC)EP/L000202
Engineering and Physical Sciences Research Council (EPSRC)EP/R029431
Department of Energy (DOE)DE-AC02-05CH11231
Issue or Number:12
Record Number:CaltechAUTHORS:20210322-123709144
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:108510
Deposited By: Tony Diaz
Deposited On:23 Mar 2021 19:09
Last Modified:16 Sep 2021 17:38

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