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Electron-phonon interactions in transition metal oxides in the framework of DFT+U

Zhou, Jin-Jian and Park, Jinsoo and Timrov, Iurii and Floris, Andrea and Cococcioni, Matteo and Marzari, Nicola and Bernardi, Marco (2021) Electron-phonon interactions in transition metal oxides in the framework of DFT+U. . (Submitted)

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First-principles approaches enable accurate calculations of electron-phonon (e-ph) interactions in a wide range of solids. However, in many transition metal oxides (TMOs) computing e-ph interactions remains challenging due to large self-interaction errors for localized d electrons. Here we show calculations of e-ph interactions in the framework of Hubbard-U corrected density functional theory (DFT+U) and its linear response extension (DFPT+U), which can accurately describe the electronic structure and lattice dynamics in TMOs. We investigate the e-ph coupling and electron spectral functions in CoO, a prototypical TMO, employing a Hubbard U parameter computed ab initio. While standard DFPT e-ph calculations lead to short-ranged and unphysically divergent e-ph interactions, DFPT+U removes the divergences and properly accounts for the long-range Fröhlich interaction. We show that in CoO the Hubbard U-derived e-ph perturbation acts primarily on the partially filled d bands, and that restoring the Fröhlich interaction with DFPT+U enables studies of polarons in TMOs. Our results demonstrate the crucial effects of the Hubbard U correction on e-ph interactions, highlighting the interplay of electron, spin and lattice degrees of freedom in TMOs.

Item Type:Report or Paper (Discussion Paper)
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URLURL TypeDescription Paper
Zhou, Jin-Jian0000-0002-1182-9186
Park, Jinsoo0000-0002-1763-5788
Bernardi, Marco0000-0001-7289-9666
Additional Information: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, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. J.-J.Z. and J.P. contributed equally to this work.
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
National Centre of Competence in ResearchUNSPECIFIED
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
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:23 Mar 2021 19:09

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