Ab initio electron-phonon interactions in correlated electron systems
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<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
<dc:creator>Zhou, Jin-Jian</dc:creator>
<dc:creator>Park, Jinsoo</dc:creator>
<dc:creator>Timrov, Iurii</dc:creator>
<dc:creator>Floris, Andrea</dc:creator>
<dc:creator>Cococcioni, Matteo</dc:creator>
<dc:creator>Marzari, Nicola</dc:creator>
<dc:creator>Bernardi, Marco</dc:creator>
<dc:date>2021-08-30</dc:date>
<dc: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.</dc:description>
<dc:identifier>https://archive.materialscloud.org/record/2021.141</dc:identifier>
<dc:identifier>doi:10.24435/materialscloud:jt-32</dc:identifier>
<dc:identifier>mcid:2021.141</dc:identifier>
<dc:identifier>oai:materialscloud.org:999</dc:identifier>
<dc:language>en</dc:language>
<dc:publisher>Materials Cloud</dc:publisher>
<dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
<dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
<dc:subject>Transition-metal oxides</dc:subject>
<dc:subject>DFT+U</dc:subject>
<dc:subject>Wannier function methods</dc:subject>
<dc:subject>Electron-phonon coupling</dc:subject>
<dc:subject>First-principles calculations</dc:subject>
<dc:subject>Lattice dynamics</dc:subject>
<dc:subject>Phonons</dc:subject>
<dc:subject>Polarons</dc:subject>
<dc:subject>NSF</dc:subject>
<dc:subject>JCAP</dc:subject>
<dc:subject>DOE</dc:subject>
<dc:subject>KFAS</dc:subject>
<dc:subject>AFOSR</dc:subject>
<dc:subject>NFFA</dc:subject>
<dc:subject>SNSF</dc:subject>
<dc:subject>MARVEL</dc:subject>
<dc:subject>EPSRC</dc:subject>
<dc:subject>NERSC</dc:subject>
<dc:subject>H2020</dc:subject>
<dc:title>Ab initio electron-phonon interactions in correlated electron systems</dc:title>
<dc:type>Dataset</dc:type>
</oai_dc:dc>