2026-05-17T13:55:10Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:999 2021-08-30T00:06:10Z openaire_data community-mcarchive

Bernardi, Marco Zhou, Jin-Jian Park, Jinsoo Timrov, Iurii Floris, Andrea Cococcioni, Matteo Marzari, Nicola Bernardi, Marco 2021-08-30 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. text/markdown application/gzip text/plain https://doi.org/10.24435/materialscloud:jt-32 oai:materialscloud.org:999 mcid:2021.141 eng Materials Cloud https://arxiv.org/abs/2102.06840 https://doi.org/10.1103/PhysRevLett.127.126404 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:9p-dp info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode 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 Ab initio electron-phonon interactions in correlated electron systems info:eu-repo/semantics/other